3-chloro-3-octan-2-ylpentane-1,5-diol

C13H27ClO2 — CID 158211848

IUPAC3-chloro-3-octan-2-ylpentane-1,5-diol
SMILESCCCCCCC(C)C(Cl)(CCO)CCO
InChIInChI=1S/C13H27ClO2/c1-3-4-5-6-7-12(2)13(14,8-10-15)9-11-16/h12,15-16H,3-11H2,1-2H3
InChIKeyGCEFHFZMSQMMCH-UHFFFAOYSA-N
MW250.81 g/mol
LogP3.34
Rot. Bonds10

About 3-chloro-3-octan-2-ylpentane-1,5-diol

3-chloro-3-octan-2-ylpentane-1,5-diol (PubChem CID 158211848) has the molecular formula C13H27ClO2 and a molecular weight of 250.81 g/mol. Its IUPAC name is 3-chloro-3-octan-2-ylpentane-1,5-diol.

Molecular Properties

Compound Name3-chloro-3-octan-2-ylpentane-1,5-diol
PubChem CID158211848
Molecular FormulaC13H27ClO2
Molecular Weight250.81 g/mol
Exact Mass250.17
IUPAC Name3-chloro-3-octan-2-ylpentane-1,5-diol
SMILESCCCCCCC(C)C(Cl)(CCO)CCO
InChIInChI=1S/C13H27ClO2/c1-3-4-5-6-7-12(2)13(14,8-10-15)9-11-16/h12,15-16H,3-11H2,1-2H3
InChIKeyGCEFHFZMSQMMCH-UHFFFAOYSA-N
XLogP3.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.81
LogP ≤ 53.34
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'}

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Related Compounds

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2-chloro-2,3-dimethylnonane
CID 87897655
2-chloro-2,3-dimethyltridecane
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4-chloro-4,5-dimethyltridecane
CID 152641357
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
9-butyl-10-methyloctadecan-9-ol
CID 173066845
2,2,3-trimethylundecane
CID 21285055
3,3-dioctadecylpentane-1,5-diol
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-octan-2-ylpentane-1,5-diol?
The IUPAC name of 3-chloro-3-octan-2-ylpentane-1,5-diol (CID 158211848) is 3-chloro-3-octan-2-ylpentane-1,5-diol.
What is the SMILES notation for 3-chloro-3-octan-2-ylpentane-1,5-diol?
The canonical SMILES for 3-chloro-3-octan-2-ylpentane-1,5-diol is CCCCCCC(C)C(Cl)(CCO)CCO.
What is the InChIKey of 3-chloro-3-octan-2-ylpentane-1,5-diol?
The InChIKey is GCEFHFZMSQMMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO2/c1-3-4-5-6-7-12(2)13(14,8-10-15)9-11-16/h12,15-16H,3-11H2,1-2H3.
What are the key properties of 3-chloro-3-octan-2-ylpentane-1,5-diol?
3-chloro-3-octan-2-ylpentane-1,5-diol has a molecular weight of 250.81 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-octan-2-ylpentane-1,5-diol is sourced from PubChem (CID 158211848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).