1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane

C21H38 — CID 125478979

IUPAC1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESC/C=C/CC1CCC(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/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4+
InChIKeyLHZLGLNUBMZYLW-GQCTYLIASA-N
MW290.53 g/mol
LogP7.15
Rot. Bonds7

About 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane

1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 125478979) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID125478979
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Name1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESC/C=C/CC1CCC(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/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4+
InChIKeyLHZLGLNUBMZYLW-GQCTYLIASA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
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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Related Compounds

1-[(E)-but-2-enyl]-4-[4-(4-butylcyclohexyl)butyl]cyclohexane
CID 173281367
1-[(Z)-but-2-enyl]-4-[4-[4-[(E)-but-2-enyl]cyclohexyl]butyl]cyclohexane
CID 173281967
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-[(E)-but-2-enyl]-4-(4-methylcyclohexyl)cyclohexane
CID 20734074
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-[(E)-but-2-enyl]-4-(4-butylcyclohexyl)cyclohexane;1-[(E)-but-2-enyl]-4-(4-ethylcyclohexyl)cyclohexane;1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane;1-[(E)-but-2-enyl]-4-(4-propylcyclohexyl)cyclohexane;1-butyl-4-(4-prop-2-enylcyclohexyl)cyclohexane;1-ethyl-4-(4-prop-2-enylcyclohexyl)cyclohexane;molecular hydrogen;1-pentyl-4-(4-prop-2-enylcyclohexyl)cyclohexane;1-[(E)-prop-1-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-prop-2-enyl-4-(4-propylcyclohexyl)cyclohexane
CID 159707196
1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
CID 57032891
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
hexane;pentylcyclopropane
CID 159592467

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane (CID 125478979) is 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane is C/C=C/CC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is LHZLGLNUBMZYLW-GQCTYLIASA-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/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4+.
What are the key properties of 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane?
1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 290.53 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 125478979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).