(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate

C26H38O3 — CID 164675055

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate
SMILESCC(C)(C)CC(CC=O)Cc1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C26H38O3/c1-24(2,3)17-19(12-14-27)15-18-7-9-20(10-8-18)23(28)29-22-16-21-11-13-26(22,6)25(21,4)5/h7-10,14,19,21-22H,11-13,15-17H2,1-6H3
InChIKeyMNDIXDILDQUKBC-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.24
Rot. Bonds7

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate (PubChem CID 164675055) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate
PubChem CID164675055
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate
SMILESCC(C)(C)CC(CC=O)Cc1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C26H38O3/c1-24(2,3)17-19(12-14-27)15-18-7-9-20(10-8-18)23(28)29-22-16-21-11-13-26(22,6)25(21,4)5/h7-10,14,19,21-22H,11-13,15-17H2,1-6H3
InChIKeyMNDIXDILDQUKBC-UHFFFAOYSA-N
XLogP6.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Cholesteryl Benzoate
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Nandrolone benzoate
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Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
[(2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]-2-methylhepta-2,4-dienyl] benzoate
CID 168270263
2-((((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid
CID 3664892
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CID 91752094
Malayenolide A
CID 10696013

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate (CID 164675055) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate is CC(C)(C)CC(CC=O)Cc1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate?
The InChIKey is MNDIXDILDQUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3/c1-24(2,3)17-19(12-14-27)15-18-7-9-20(10-8-18)23(28)29-22-16-21-11-13-26(22,6)25(21,4)5/h7-10,14,19,21-22H,11-13,15-17H2,1-6H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate has a molecular weight of 398.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4,4-dimethyl-2-(2-oxoethyl)pentyl]benzoate is sourced from PubChem (CID 164675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).