(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate

C23H39NO2 — CID 131841352

IUPAC(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate
SMILESC=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h9-10,22H,2,4-8,11-19H2,1,3H3/b10-9-
InChIKeyHGVOWTYDWNIBEC-KTKRTIGZSA-N
MW361.57 g/mol
LogP7.04
Rot. Bonds17

About (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate

(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate (PubChem CID 131841352) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate.

Molecular Properties

Compound Name(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate
PubChem CID131841352
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate
SMILESC=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h9-10,22H,2,4-8,11-19H2,1,3H3/b10-9-
InChIKeyHGVOWTYDWNIBEC-KTKRTIGZSA-N
XLogP7.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1-cyano-2-methylprop-2-enyl) (11Z,14Z)-icosa-11,14-dienoate
CID 131841357
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
CID 131841370
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
CID 6325128
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (E)-dodec-5-enoate
CID 91750680

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate?
The IUPAC name of (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate (CID 131841352) is (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate.
What is the SMILES notation for (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate?
The canonical SMILES for (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate is C=C(C)C(C#N)OC(=O)CCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate?
The InChIKey is HGVOWTYDWNIBEC-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-24)21(2)3/h9-10,22H,2,4-8,11-19H2,1,3H3/b10-9-.
What are the key properties of (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate?
(1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate has a molecular weight of 361.57 g/mol, XLogP of 7.04, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylprop-2-enyl) (Z)-octadec-11-enoate is sourced from PubChem (CID 131841352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).