(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

C39H67NO6 — CID 166737219

IUPAC(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)C#N)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H67NO6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)46-36(35-45-39(43)33-40)34-44-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-32,34-35H2,1-2H3/b13-11-,18-17-
InChIKeyBEPZNPDUECMXRV-BCTRXSSUSA-N
MW645.97 g/mol
LogP10.80
Rot. Bonds33

About (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166737219) has the molecular formula C39H67NO6 and a molecular weight of 645.97 g/mol. Its IUPAC name is (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166737219
Molecular FormulaC39H67NO6
Molecular Weight645.97 g/mol
Exact Mass645.50
IUPAC Name(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)C#N)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H67NO6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)46-36(35-45-39(43)33-40)34-44-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-32,34-35H2,1-2H3/b13-11-,18-17-
InChIKeyBEPZNPDUECMXRV-BCTRXSSUSA-N
XLogP10.80
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
CID 56940116
[2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
CID 165272055
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate
CID 165314382
[(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate
CID 56937409
[3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
CID 165332842
[2-hexacosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 165262172
[3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
CID 165312951
[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165327903
[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
CID 165254109
[(2R)-2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763526
[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate
CID 56938971
[3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 165312913

Frequently Asked Questions

What is the IUPAC name of (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (CID 166737219) is (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)C#N)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is BEPZNPDUECMXRV-BCTRXSSUSA-N. The full InChI is InChI=1S/C39H67NO6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)46-36(35-45-39(43)33-40)34-44-37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-32,34-35H2,1-2H3/b13-11-,18-17-.
What are the key properties of (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
(1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 645.97 g/mol, XLogP of 10.80, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbonocyanidoyloxy-3-hexadecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166737219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).