[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate

C22H32O2 — CID 172526530

IUPAC[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate
SMILESO=COC1(CCCCc2ccc(CCCCCC3CC3)cc2)CC1
InChIInChI=1S/C22H32O2/c23-18-24-22(16-17-22)15-5-4-8-21-13-11-20(12-14-21)7-3-1-2-6-19-9-10-19/h11-14,18-19H,1-10,15-17H2
InChIKeyBATQDNMARWFZLK-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.62
Rot. Bonds13

About [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate

[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate (PubChem CID 172526530) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate
PubChem CID172526530
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate
SMILESO=COC1(CCCCc2ccc(CCCCCC3CC3)cc2)CC1
InChIInChI=1S/C22H32O2/c23-18-24-22(16-17-22)15-5-4-8-21-13-11-20(12-14-21)7-3-1-2-6-19-9-10-19/h11-14,18-19H,1-10,15-17H2
InChIKeyBATQDNMARWFZLK-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.62
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-[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
5-cyclopropylpentylbenzene
CID 91089836
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-[4-(4-propylphenyl)butyl]cyclohexane-1-carbaldehyde
CID 54105713
4-cyclopropylbutylbenzene
CID 10261592
7-[4-[4-(1-formyloxycyclopropyl)butyl]-2-methylphenyl]-2,2-dimethylheptanoic acid
CID 155770594
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-4-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771138
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
4-[5-(4-hydroxycyclohexyl)pentyl]phenol
CID 15052392
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate (CID 172526530) is [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate is O=COC1(CCCCc2ccc(CCCCCC3CC3)cc2)CC1.
What is the InChIKey of [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate?
The InChIKey is BATQDNMARWFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c23-18-24-22(16-17-22)15-5-4-8-21-13-11-20(12-14-21)7-3-1-2-6-19-9-10-19/h11-14,18-19H,1-10,15-17H2.
What are the key properties of [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate?
[1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate has a molecular weight of 328.50 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(5-cyclopropylpentyl)phenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 172526530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).