[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate

C24H38O2 — CID 160681983

IUPAC[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
SMILESCc1ccc(CCCCC2(OC=O)CC2)cc1CCCCCC(C)(C)C
InChIInChI=1S/C24H38O2/c1-20-12-13-21(10-7-9-15-24(16-17-24)26-19-25)18-22(20)11-6-5-8-14-23(2,3)4/h12-13,18-19H,5-11,14-17H2,1-4H3
InChIKeyWXASUBZPRBMMLG-UHFFFAOYSA-N
MW358.57 g/mol
LogP6.56
Rot. Bonds12

About [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate

[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate (PubChem CID 160681983) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
PubChem CID160681983
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
SMILESCc1ccc(CCCCC2(OC=O)CC2)cc1CCCCCC(C)(C)C
InChIInChI=1S/C24H38O2/c1-20-12-13-21(10-7-9-15-24(16-17-24)26-19-25)18-22(20)11-6-5-8-14-23(2,3)4/h12-13,18-19H,5-11,14-17H2,1-4H3
InChIKeyWXASUBZPRBMMLG-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771138
[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
CID 160999969
[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
CID 157342637
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate (CID 160681983) is [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate is Cc1ccc(CCCCC2(OC=O)CC2)cc1CCCCCC(C)(C)C.
What is the InChIKey of [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate?
The InChIKey is WXASUBZPRBMMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-20-12-13-21(10-7-9-15-24(16-17-24)26-19-25)18-22(20)11-6-5-8-14-23(2,3)4/h12-13,18-19H,5-11,14-17H2,1-4H3.
What are the key properties of [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate?
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate has a molecular weight of 358.57 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 160681983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).