3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol

C23H45ClO2 — CID 87479872

IUPAC3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(Cl)(CCO)CCO
InChIInChI=1S/C23H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22H2,1H3/b10-9-
InChIKeyPCCIEVLQQWJDSX-KTKRTIGZSA-N
MW389.06 g/mol
LogP7.16
Rot. Bonds20

About 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol

3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol (PubChem CID 87479872) has the molecular formula C23H45ClO2 and a molecular weight of 389.06 g/mol. Its IUPAC name is 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
PubChem CID87479872
Molecular FormulaC23H45ClO2
Molecular Weight389.06 g/mol
Exact Mass388.31
IUPAC Name3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCC(Cl)(CCO)CCO
InChIInChI=1S/C23H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22H2,1H3/b10-9-
InChIKeyPCCIEVLQQWJDSX-KTKRTIGZSA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 57.16
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol?
The IUPAC name of 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol (CID 87479872) is 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol?
The canonical SMILES for 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol is CCCCCCCC/C=C\CCCCCCCCC(Cl)(CCO)CCO.
What is the InChIKey of 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol?
The InChIKey is PCCIEVLQQWJDSX-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H45ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(24,19-21-25)20-22-26/h9-10,25-26H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol?
3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol has a molecular weight of 389.06 g/mol, XLogP of 7.16, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-[(Z)-octadec-9-enyl]pentane-1,5-diol is sourced from PubChem (CID 87479872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).