[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate

C26H42O2 — CID 159049236

IUPAC[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
SMILESCc1cc(CCCCC2(OC=O)CC2)c(C)c(CCCCCC(C)(C)C)c1C
InChIInChI=1S/C26H42O2/c1-20-18-23(12-9-11-15-26(16-17-26)28-19-27)22(3)24(21(20)2)13-8-7-10-14-25(4,5)6/h18-19H,7-17H2,1-6H3
InChIKeyAGEICOYNWDIMQK-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.18
Rot. Bonds12

About [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate

[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate (PubChem CID 159049236) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
PubChem CID159049236
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
SMILESCc1cc(CCCCC2(OC=O)CC2)c(C)c(CCCCCC(C)(C)C)c1C
InChIInChI=1S/C26H42O2/c1-20-18-23(12-9-11-15-26(16-17-26)28-19-27)22(3)24(21(20)2)13-8-7-10-14-25(4,5)6/h18-19H,7-17H2,1-6H3
InChIKeyAGEICOYNWDIMQK-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.18
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'}

Analyze [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate (CID 159049236) is [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate is Cc1cc(CCCCC2(OC=O)CC2)c(C)c(CCCCCC(C)(C)C)c1C.
What is the InChIKey of [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate?
The InChIKey is AGEICOYNWDIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-20-18-23(12-9-11-15-26(16-17-26)28-19-27)22(3)24(21(20)2)13-8-7-10-14-25(4,5)6/h18-19H,7-17H2,1-6H3.
What are the key properties of [1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate?
[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate has a molecular weight of 386.62 g/mol, XLogP of 7.18, 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)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 159049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).