3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene

C21H30 — CID 57017107

IUPAC3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene
SMILESC=CCCC=CC1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30/c1-2-3-4-6-12-20-15-17-21(18-16-20)14-9-13-19-10-7-5-8-11-19/h2,5-8,10-12,20-21H,1,3-4,9,13-18H2
InChIKeyIVWAAKPUSJMFQD-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.34
Rot. Bonds8

About 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene

3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene (PubChem CID 57017107) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene.

Molecular Properties

Compound Name3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene
PubChem CID57017107
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene
SMILESC=CCCC=CC1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30/c1-2-3-4-6-12-20-15-17-21(18-16-20)14-9-13-19-10-7-5-8-11-19/h2,5-8,10-12,20-21H,1,3-4,9,13-18H2
InChIKeyIVWAAKPUSJMFQD-UHFFFAOYSA-N
XLogP6.34
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 ≤ 56.34
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

2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486
[(E)-4-cyclopropylbut-3-enyl]benzene
CID 169432340
4-cyclopropylbutylbenzene
CID 10261592
5-cyclopropylpentylbenzene
CID 91089836
1-(but-3-enoxymethyl)-4-[4-[4-[4-(4-prop-1-enylcyclohexyl)butyl]cyclohexyl]butyl]benzene
CID 54355943
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-but-3-enyl-4-[(E)-pent-1-enyl]cyclohexane
CID 140650697
1-but-3-enyl-4-pent-1-enylcyclohexane
CID 123985466
hept-6-enylbenzene
CID 15608161
1-but-3-enyl-4-[4-(4-prop-1-enylcyclohexyl)but-3-enyl]cyclohexane
CID 54419641

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene?
The IUPAC name of 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene (CID 57017107) is 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene.
What is the SMILES notation for 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene?
The canonical SMILES for 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene is C=CCCC=CC1CCC(CCCc2ccccc2)CC1.
What is the InChIKey of 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene?
The InChIKey is IVWAAKPUSJMFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-2-3-4-6-12-20-15-17-21(18-16-20)14-9-13-19-10-7-5-8-11-19/h2,5-8,10-12,20-21H,1,3-4,9,13-18H2.
What are the key properties of 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene?
3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene has a molecular weight of 282.47 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene is sourced from PubChem (CID 57017107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).