(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate

C25H40O4 — CID 130219700

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCC1(OC(=O)C(C)CC2CC3CC2C(C)(OC(=O)C(C)C)C3)CC2CCC1C2
InChIInChI=1S/C25H40O4/c1-6-25(14-17-7-8-20(25)11-17)29-23(27)16(4)9-19-10-18-12-21(19)24(5,13-18)28-22(26)15(2)3/h15-21H,6-14H2,1-5H3
InChIKeyFQQPDBYWRINUFJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.53
Rot. Bonds7

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 130219700) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID130219700
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCC1(OC(=O)C(C)CC2CC3CC2C(C)(OC(=O)C(C)C)C3)CC2CCC1C2
InChIInChI=1S/C25H40O4/c1-6-25(14-17-7-8-20(25)11-17)29-23(27)16(4)9-19-10-18-12-21(19)24(5,13-18)28-22(26)15(2)3/h15-21H,6-14H2,1-5H3
InChIKeyFQQPDBYWRINUFJ-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
CID 126760702
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681901
(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
1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
CID 21351450
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(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;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 158233653
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 158864714

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 130219700) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate is CCC1(OC(=O)C(C)CC2CC3CC2C(C)(OC(=O)C(C)C)C3)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is FQQPDBYWRINUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-6-25(14-17-7-8-20(25)11-17)29-23(27)16(4)9-19-10-18-12-21(19)24(5,13-18)28-22(26)15(2)3/h15-21H,6-14H2,1-5H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 404.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 130219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).