4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile

C25H43N — CID 54137832

IUPAC4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
SMILESCC=CCCC1(C#N)CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-5-7-8-9-11-22-12-14-23(15-13-22)24-16-19-25(21-26,20-17-24)18-10-6-4-2/h4,6,22-24H,3,5,7-20H2,1-2H3
InChIKeyNYYQOTHFHBTZOR-UHFFFAOYSA-N
MW357.63 g/mol
LogP8.21
Rot. Bonds10

About 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile

4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile (PubChem CID 54137832) has the molecular formula C25H43N and a molecular weight of 357.63 g/mol. Its IUPAC name is 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
PubChem CID54137832
Molecular FormulaC25H43N
Molecular Weight357.63 g/mol
Exact Mass357.34
IUPAC Name4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
SMILESCC=CCCC1(C#N)CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-5-7-8-9-11-22-12-14-23(15-13-22)24-16-19-25(21-26,20-17-24)18-10-6-4-2/h4,6,22-24H,3,5,7-20H2,1-2H3
InChIKeyNYYQOTHFHBTZOR-UHFFFAOYSA-N
XLogP8.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 58.21
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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Related Compounds

4-(4-butylcyclohexyl)-1-[(Z)-hept-3-enyl]cyclohexane-1-carbonitrile
CID 67922597
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
CID 67922580
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922584
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-[(Z)-pent-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922493
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile (CID 54137832) is 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile is CC=CCCC1(C#N)CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile?
The InChIKey is NYYQOTHFHBTZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N/c1-3-5-7-8-9-11-22-12-14-23(15-13-22)24-16-19-25(21-26,20-17-24)18-10-6-4-2/h4,6,22-24H,3,5,7-20H2,1-2H3.
What are the key properties of 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile?
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile has a molecular weight of 357.63 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile is sourced from PubChem (CID 54137832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).