1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane

C21H38O — CID 19380407

IUPAC1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane
SMILESC=CCCCC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h3,18-21H,1,4-17H2,2H3
InChIKeyCAIFULKCWKZRBG-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.52
Rot. Bonds9

About 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane

1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane (PubChem CID 19380407) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane
PubChem CID19380407
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane
SMILESC=CCCCC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h3,18-21H,1,4-17H2,2H3
InChIKeyCAIFULKCWKZRBG-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane (CID 19380407) is 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane is C=CCCCC1CCC(C2CCC(OCCCC)CC2)CC1.
What is the InChIKey of 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane?
The InChIKey is CAIFULKCWKZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-6-4-2/h3,18-21H,1,4-17H2,2H3.
What are the key properties of 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane?
1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4-pent-4-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 19380407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).