3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol

C23H45ClO2 — CID 139722506

IUPAC3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol
SMILESOCCC(CCO)CCCCCCC/C=C\CCCCCCCCCCl
InChIInChI=1S/C23H45ClO2/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h1,3,23,25-26H,2,4-22H2/b3-1-
InChIKeyKWFAPNPQPDGLPV-IWQZZHSRSA-N
MW389.06 g/mol
LogP7.01
Rot. Bonds21

About 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol

3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol (PubChem CID 139722506) has the molecular formula C23H45ClO2 and a molecular weight of 389.06 g/mol. Its IUPAC name is 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol
PubChem CID139722506
Molecular FormulaC23H45ClO2
Molecular Weight389.06 g/mol
Exact Mass388.31
IUPAC Name3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol
SMILESOCCC(CCO)CCCCCCC/C=C\CCCCCCCCCCl
InChIInChI=1S/C23H45ClO2/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h1,3,23,25-26H,2,4-22H2/b3-1-
InChIKeyKWFAPNPQPDGLPV-IWQZZHSRSA-N
XLogP7.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

omega-Chloro-octadec-9-en-1-ol
CID 129724903
(2R)-2-[(E)-5-chloropent-1-enyl]octan-1-ol
CID 166443411
7-[(1S,2S)-2-[5-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
CID 53702686
3-Heptadec-8-enylpentane-1,5-diol
CID 53753375
7-[(1S,2S)-2-[(4R)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
CID 54069687
7-[(1S,2S)-2-[(E)-4-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
CID 70578384
7-[(1S,2S)-2-[(E)-5-(chloromethyl)oct-1-enyl]cyclopentyl]heptane-1,1-diol
CID 70597146
3-[(Z)-octadec-9-enyl]pentane-1,5-diol
CID 87098432
azane;3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
CID 87479871
3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
CID 87479872
3-[(Z)-heptadec-8-enyl]pentane-1,5-diol
CID 88161847
azane;3-chloro-3-[(Z)-docos-13-enyl]pentane-1,5-diol
CID 88667449

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol?
The IUPAC name of 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol (CID 139722506) is 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol?
The canonical SMILES for 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol is OCCC(CCO)CCCCCCC/C=C\CCCCCCCCCCl.
What is the InChIKey of 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol?
The InChIKey is KWFAPNPQPDGLPV-IWQZZHSRSA-N. The full InChI is InChI=1S/C23H45ClO2/c24-20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26/h1,3,23,25-26H,2,4-22H2/b3-1-.
What are the key properties of 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol?
3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol has a molecular weight of 389.06 g/mol, XLogP of 7.01, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-18-chlorooctadec-8-enyl]pentane-1,5-diol is sourced from PubChem (CID 139722506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).