1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile

C22H37N — CID 67922584

IUPAC1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCC/C=C/CCC1(C#N)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H37N/c1-3-5-6-7-15-22(18-23)16-13-21(14-17-22)20-11-9-19(8-4-2)10-12-20/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+
InChIKeyBZXRKTZZWZYZFR-AATRIKPKSA-N
MW315.54 g/mol
LogP7.04
Rot. Bonds7

About 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile

1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 67922584) has the molecular formula C22H37N and a molecular weight of 315.54 g/mol. Its IUPAC name is 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID67922584
Molecular FormulaC22H37N
Molecular Weight315.54 g/mol
Exact Mass315.29
IUPAC Name1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCC/C=C/CCC1(C#N)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C22H37N/c1-3-5-6-7-15-22(18-23)16-13-21(14-17-22)20-11-9-19(8-4-2)10-12-20/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+
InChIKeyBZXRKTZZWZYZFR-AATRIKPKSA-N
XLogP7.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.54
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile
CID 10331475
(1S,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
CID 137642338
(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
CID 137652172
(1S,3aR,4S,6S,6aS,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalene-1-carbonitrile
CID 44566842
(1S,3aR,4S,6R,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,8,9,9a,9b-decahydrophenalene-1-carbonitrile
CID 44566851
(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalene-1-carbonitrile
CID 44559504
1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile
CID 12039095
4'-Propen-1-ylbicyclohexyl-4-carbonitrile
CID 18997882
4-[4-[4-[(E)-7-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695177
4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695180
4-[4-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695226
4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695247

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile (CID 67922584) is 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile is CC/C=C/CCC1(C#N)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is BZXRKTZZWZYZFR-AATRIKPKSA-N. The full InChI is InChI=1S/C22H37N/c1-3-5-6-7-15-22(18-23)16-13-21(14-17-22)20-11-9-19(8-4-2)10-12-20/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+.
What are the key properties of 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 315.54 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67922584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).