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

C25H40O2 — CID 160999969

IUPAC[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
SMILESCc1cc(CCCCCC(C)(C)C)c(C)c(CCCCC2(OC=O)CC2)c1
InChIInChI=1S/C25H40O2/c1-20-17-22(11-7-6-9-13-24(3,4)5)21(2)23(18-20)12-8-10-14-25(15-16-25)27-19-26/h17-19H,6-16H2,1-5H3
InChIKeyHQKRKIXAJAESCA-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.87
Rot. Bonds12

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

[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate (PubChem CID 160999969) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
PubChem CID160999969
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate
SMILESCc1cc(CCCCCC(C)(C)C)c(C)c(CCCCC2(OC=O)CC2)c1
InChIInChI=1S/C25H40O2/c1-20-17-22(11-7-6-9-13-24(3,4)5)21(2)23(18-20)12-8-10-14-25(15-16-25)27-19-26/h17-19H,6-16H2,1-5H3
InChIKeyHQKRKIXAJAESCA-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.87
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-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158438013
7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770816
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate (CID 160999969) is [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate is Cc1cc(CCCCCC(C)(C)C)c(C)c(CCCCC2(OC=O)CC2)c1.
What is the InChIKey of [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate?
The InChIKey is HQKRKIXAJAESCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-20-17-22(11-7-6-9-13-24(3,4)5)21(2)23(18-20)12-8-10-14-25(15-16-25)27-19-26/h17-19H,6-16H2,1-5H3.
What are the key properties of [1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate?
[1-[4-[3-(6,6-dimethylheptyl)-2,5-dimethylphenyl]butyl]cyclopropyl] formate has a molecular weight of 372.59 g/mol, XLogP of 6.87, 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)-2,5-dimethylphenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 160999969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).