[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

C42H77ClO5 — CID 141007504

IUPAC[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(O)(CCl)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H77ClO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-37-35-42(46,39-43)36-38-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-39H2,1-2H3/b19-17-,20-18-
InChIKeyKHIGIYUHJCXTHY-CLFAGFIQSA-N
MW697.53 g/mol
LogP12.90
Rot. Bonds37

About [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate

[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (PubChem CID 141007504) has the molecular formula C42H77ClO5 and a molecular weight of 697.53 g/mol. Its IUPAC name is [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
PubChem CID141007504
Molecular FormulaC42H77ClO5
Molecular Weight697.53 g/mol
Exact Mass696.55
IUPAC Name[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(O)(CCl)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H77ClO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-37-35-42(46,39-43)36-38-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-39H2,1-2H3/b19-17-,20-18-
InChIKeyKHIGIYUHJCXTHY-CLFAGFIQSA-N
XLogP12.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.53
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate (CID 141007504) is [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(O)(CCl)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
The InChIKey is KHIGIYUHJCXTHY-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H77ClO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-37-35-42(46,39-43)36-38-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46H,3-16,21-39H2,1-2H3/b19-17-,20-18-.
What are the key properties of [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate?
[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate has a molecular weight of 697.53 g/mol, XLogP of 12.90, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 141007504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).