1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane

C21H38 — CID 53487173

IUPAC1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H38/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3
InChIKeyDTEWNONTMBAKOI-UHFFFAOYSA-N
MW290.53 g/mol
LogP7.15
Rot. Bonds8

About 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane

1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 53487173) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID53487173
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H38/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3
InChIKeyDTEWNONTMBAKOI-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane (CID 53487173) is 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is DTEWNONTMBAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,18-21H,2-3,5-17H2,1H3.
What are the key properties of 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 290.53 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 53487173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).