1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene

C21H30 — CID 21464596

IUPAC1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene
SMILESC=CCCC1=CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C21H30/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,10,12-13,16-17,20H,2-3,5-9,11,14-15H2,1H3
InChIKeyNHLINORNADQKLS-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.58
Rot. Bonds8

About 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene

1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene (PubChem CID 21464596) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene
PubChem CID21464596
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene
SMILESC=CCCC1=CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C21H30/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,10,12-13,16-17,20H,2-3,5-9,11,14-15H2,1H3
InChIKeyNHLINORNADQKLS-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.58
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-(4-but-3-enylcyclohex-3-en-1-yl)-4-(4-ethylphenyl)benzene
CID 21464583
1-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]-4-(4-propylphenyl)benzene
CID 21464604
1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
CID 139803625
1-but-3-enyl-4-hexylbenzene
CID 91077567
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile
CID 21464549
2-(4-hex-5-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780813
1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 21464592
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
1-(3-methylidenepentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohex-3-en-1-yl]benzene
CID 22131658
1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984026

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene?
The IUPAC name of 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene (CID 21464596) is 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene?
The canonical SMILES for 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene is C=CCCC1=CCC(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene?
The InChIKey is NHLINORNADQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-3-5-7-9-19-12-16-21(17-13-19)20-14-10-18(11-15-20)8-6-4-2/h4,10,12-13,16-17,20H,2-3,5-9,11,14-15H2,1H3.
What are the key properties of 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene?
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene has a molecular weight of 282.47 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene is sourced from PubChem (CID 21464596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).