[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

C25H38O2 — CID 158438013

IUPAC[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCc1cc(C)c(CCCCC2(OC=O)CC2)cc1CCCCCC1(C)CC1
InChIInChI=1S/C25H38O2/c1-20-17-21(2)23(10-6-8-12-25(15-16-25)27-19-26)18-22(20)9-5-4-7-11-24(3)13-14-24/h17-19H,4-16H2,1-3H3
InChIKeyRWXOEWCTKUJXNA-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.62
Rot. Bonds13

About [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (PubChem CID 158438013) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
PubChem CID158438013
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCc1cc(C)c(CCCCC2(OC=O)CC2)cc1CCCCCC1(C)CC1
InChIInChI=1S/C25H38O2/c1-20-17-21(2)23(10-6-8-12-25(15-16-25)27-19-26)18-22(20)9-5-4-7-11-24(3)13-14-24/h17-19H,4-16H2,1-3H3
InChIKeyRWXOEWCTKUJXNA-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.62
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-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 157433740
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
7-[4-[5-(1-formyloxycyclopropyl)pentyl]-2,5-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155770857
[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
1-[5-[4-[5-(1-formyloxycyclopropyl)pentyl]-3-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771097
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
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770624
1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770953

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (CID 158438013) is [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is Cc1cc(C)c(CCCCC2(OC=O)CC2)cc1CCCCCC1(C)CC1.
What is the InChIKey of [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The InChIKey is RWXOEWCTKUJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-20-17-21(2)23(10-6-8-12-25(15-16-25)27-19-26)18-22(20)9-5-4-7-11-24(3)13-14-24/h17-19H,4-16H2,1-3H3.
What are the key properties of [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate has a molecular weight of 370.58 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 158438013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).