(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 159901576) has the molecular formula C116H234O14 and a molecular weight of 1853.13 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

Compound Name	(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
PubChem CID	159901576
Molecular Formula	C116H234O14
Molecular Weight	1853.13 g/mol
Exact Mass	1851.76
IUPAC Name	(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILES	C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(CC)CC2CCC1C2
InChI	InChI=1S/C17H30O2.C16H28O2.C15H26O2.2C14H24O2.C13H22O2.C13H24O2.14CH4/c1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;1-7-11(2)13(17)18-16(6)14(3,4)12-8-9-15(16,5)10-12;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-4-10(3)13(15)16-14(5-2)9-11-6-7-12(14)8-11;1-4-9(2)12(14)15-13(3)8-10-5-6-11(13)7-10;1-4-11(2)12(14)15-13(3)9-7-5-6-8-10-13;;;;;;;;;;;;;;/h12H,8-11H2,1-7H3;11-12H,7-10H2,1-6H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;10-12H,4-9H2,1-3H3;9-11H,4-8H2,1-3H3;11H,4-10H2,1-3H3;14*1H4
InChIKey	NWAIEVOGUHYKDU-UHFFFAOYSA-N
XLogP	35.52
TPSA	184.10 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	23
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.13
LogP ≤ 5	35.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 159901576) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)OC1(C)C2(C)CCC(C2)C1(C)C.CCC(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)C(=O)OC1(C)CCCCCC1.CCC(C)C(=O)OC1(CC)CC2CCC1C2.

What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The InChIKey is NWAIEVOGUHYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C16H28O2.C15H26O2.2C14H24O2.C13H22O2.C13H24O2.14CH4/c1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;1-7-11(2)13(17)18-16(6)14(3,4)12-8-9-15(16,5)10-12;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-4-10(3)13(15)16-14(5-2)9-11-6-7-12(14)8-11;1-4-9(2)12(14)15-13(3)8-10-5-6-11(13)7-10;1-4-11(2)12(14)15-13(3)9-7-5-6-8-10-13;;;;;;;;;;;;;;/h12H,8-11H2,1-7H3;11-12H,7-10H2,1-6H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;10-12H,4-9H2,1-3H3;9-11H,4-8H2,1-3H3;11H,4-10H2,1-3H3;14*1H4.

What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

Where does this data come from?

All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 159901576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).