(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

C87H176O10 — CID 157311864

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESC.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)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCCCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2
InChIInChI=1S/2C17H30O2.C15H26O2.C14H24O2.C14H26O2.10CH4/c1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;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;1-5-13(2,3)12(15)16-14(4)10-8-6-7-9-11-14;;;;;;;;;;/h2*12H,8-11H2,1-7H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;5-11H2,1-4H3;10*1H4
InChIKeyBDDAQGMIFPKGOQ-UHFFFAOYSA-N
MW1382.35 g/mol
LogP27.06
Rot. Bonds16

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (PubChem CID 157311864) has the molecular formula C87H176O10 and a molecular weight of 1382.35 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
PubChem CID157311864
Molecular FormulaC87H176O10
Molecular Weight1382.35 g/mol
Exact Mass1381.33
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
SMILESC.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)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCCCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2
InChIInChI=1S/2C17H30O2.C15H26O2.C14H24O2.C14H26O2.10CH4/c1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;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;1-5-13(2,3)12(15)16-14(4)10-8-6-7-9-11-14;;;;;;;;;;/h2*12H,8-11H2,1-7H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;5-11H2,1-4H3;10*1H4
InChIKeyBDDAQGMIFPKGOQ-UHFFFAOYSA-N
XLogP27.06
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms97
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.35
LogP ≤ 527.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate (CID 157311864) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is 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)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC1(C)CCCCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
The InChIKey is BDDAQGMIFPKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H30O2.C15H26O2.C14H24O2.C14H26O2.10CH4/c1-8-14(2,3)13(18)19-17(7)11-12-9-10-16(17,6)15(12,4)5;1-8-14(2,3)13(18)19-17(7)15(4,5)12-9-10-16(17,6)11-12;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;1-5-13(2,3)12(15)16-14(4)10-8-6-7-9-11-14;;;;;;;;;;/h2*12H,8-11H2,1-7H3;11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3;5-11H2,1-4H3;10*1H4.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate has a molecular weight of 1382.35 g/mol, XLogP of 27.06, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157311864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).