(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile

C18H27NO — CID 143682179

IUPAC(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile
SMILESCC/C=C\CC(=O)CCCCCC1C=C[C@@H](C#N)CC1
InChIInChI=1S/C18H27NO/c1-2-3-5-9-18(20)10-7-4-6-8-16-11-13-17(15-19)14-12-16/h3,5,11,13,16-17H,2,4,6-10,12,14H2,1H3/b5-3-/t16?,17-/m1/s1
InChIKeyMLWSSVAHCMEJLE-PMNAWAMOSA-N
MW273.42 g/mol
LogP4.97
Rot. Bonds9

About (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile

(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile (PubChem CID 143682179) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile
PubChem CID143682179
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile
SMILESCC/C=C\CC(=O)CCCCCC1C=C[C@@H](C#N)CC1
InChIInChI=1S/C18H27NO/c1-2-3-5-9-18(20)10-7-4-6-8-16-11-13-17(15-19)14-12-16/h3,5,11,13,16-17H,2,4,6-10,12,14H2,1H3/b5-3-/t16?,17-/m1/s1
InChIKeyMLWSSVAHCMEJLE-PMNAWAMOSA-N
XLogP4.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile?
The IUPAC name of (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile (CID 143682179) is (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile is CC/C=C\CC(=O)CCCCCC1C=C[C@@H](C#N)CC1.
What is the InChIKey of (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile?
The InChIKey is MLWSSVAHCMEJLE-PMNAWAMOSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-3-5-9-18(20)10-7-4-6-8-16-11-13-17(15-19)14-12-16/h3,5,11,13,16-17H,2,4,6-10,12,14H2,1H3/b5-3-/t16?,17-/m1/s1.
What are the key properties of (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile?
(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 273.42 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 143682179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).