4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile

C30H55N — CID 18596832

IUPAC4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(C#N)(CCCCCCC)CC2)CC1
InChIInChI=1S/C30H55N/c1-3-5-7-9-10-11-12-14-16-27-17-19-28(20-18-27)29-21-24-30(26-31,25-22-29)23-15-13-8-6-4-2/h27-29H,3-25H2,1-2H3
InChIKeyDHLXCENKGLIWOO-UHFFFAOYSA-N
MW429.78 g/mol
LogP10.38
Rot. Bonds16

About 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile

4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile (PubChem CID 18596832) has the molecular formula C30H55N and a molecular weight of 429.78 g/mol. Its IUPAC name is 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
PubChem CID18596832
Molecular FormulaC30H55N
Molecular Weight429.78 g/mol
Exact Mass429.43
IUPAC Name4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1CCC(C2CCC(C#N)(CCCCCCC)CC2)CC1
InChIInChI=1S/C30H55N/c1-3-5-7-9-10-11-12-14-16-27-17-19-28(20-18-27)29-21-24-30(26-31,25-22-29)23-15-13-8-6-4-2/h27-29H,3-25H2,1-2H3
InChIKeyDHLXCENKGLIWOO-UHFFFAOYSA-N
XLogP10.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.78
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436

Frequently Asked Questions

What is the IUPAC name of 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile (CID 18596832) is 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile is CCCCCCCCCCC1CCC(C2CCC(C#N)(CCCCCCC)CC2)CC1.
What is the InChIKey of 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is DHLXCENKGLIWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N/c1-3-5-7-9-10-11-12-14-16-27-17-19-28(20-18-27)29-21-24-30(26-31,25-22-29)23-15-13-8-6-4-2/h27-29H,3-25H2,1-2H3.
What are the key properties of 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile?
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 429.78 g/mol, XLogP of 10.38, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).