(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate

C37H69ClO4 — CID 131667959

IUPAC(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCl)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H69ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-
InChIKeyJAFPMKBIHWSDIR-ZCXUNETKSA-N
MW613.41 g/mol
LogP12.20
Rot. Bonds33

About (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate

(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate (PubChem CID 131667959) has the molecular formula C37H69ClO4 and a molecular weight of 613.41 g/mol. Its IUPAC name is (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
PubChem CID131667959
Molecular FormulaC37H69ClO4
Molecular Weight613.41 g/mol
Exact Mass612.49
IUPAC Name(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCl)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H69ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-
InChIKeyJAFPMKBIHWSDIR-ZCXUNETKSA-N
XLogP12.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 169442964
[1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131637990
[(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 95858732
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate
CID 165222911
[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] (Z)-heptadec-9-enoate
CID 56937004
[1-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] docosanoate
CID 132977083
[2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138201055
[2-henicosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165194074
[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165189821
2,3-bis[[(E)-heptadec-8-enoyl]oxy]propyl (E)-octadec-9-enoate
CID 162778742
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] hentriacontanoate
CID 165183545
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
CID 165276324

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate (CID 131667959) is (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCl)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is JAFPMKBIHWSDIR-ZCXUNETKSA-N. The full InChI is InChI=1S/C37H69ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3/b18-17-.
What are the key properties of (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate?
(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 613.41 g/mol, XLogP of 12.20, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 131667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).