7-chloroheptane-1,1,1-triol

C7H15ClO3 — CID 118276020

IUPAC7-chloroheptane-1,1,1-triol
SMILESOC(O)(O)CCCCCCCl
InChIInChI=1S/C7H15ClO3/c8-6-4-2-1-3-5-7(9,10)11/h9-11H,1-6H2
InChIKeyZVSIUBIPSKHKPF-UHFFFAOYSA-N
MW182.65 g/mol
LogP0.81
Rot. Bonds6

About 7-chloroheptane-1,1,1-triol

7-chloroheptane-1,1,1-triol (PubChem CID 118276020) has the molecular formula C7H15ClO3 and a molecular weight of 182.65 g/mol. Its IUPAC name is 7-chloroheptane-1,1,1-triol.

Molecular Properties

Compound Name7-chloroheptane-1,1,1-triol
PubChem CID118276020
Molecular FormulaC7H15ClO3
Molecular Weight182.65 g/mol
Exact Mass182.07
IUPAC Name7-chloroheptane-1,1,1-triol
SMILESOC(O)(O)CCCCCCCl
InChIInChI=1S/C7H15ClO3/c8-6-4-2-1-3-5-7(9,10)11/h9-11H,1-6H2
InChIKeyZVSIUBIPSKHKPF-UHFFFAOYSA-N
XLogP0.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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dodecane-1,1,1-triol
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hexadecane-1,1,1-triol;hydrobromide
CID 174918449
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1-chloro-8,8-diethyldecane
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1,1-dibromo-4-chlorobutan-1-ol
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1,4-dichlorobutane-1,1-diol
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Frequently Asked Questions

What is the IUPAC name of 7-chloroheptane-1,1,1-triol?
The IUPAC name of 7-chloroheptane-1,1,1-triol (CID 118276020) is 7-chloroheptane-1,1,1-triol.
What is the SMILES notation for 7-chloroheptane-1,1,1-triol?
The canonical SMILES for 7-chloroheptane-1,1,1-triol is OC(O)(O)CCCCCCCl.
What is the InChIKey of 7-chloroheptane-1,1,1-triol?
The InChIKey is ZVSIUBIPSKHKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO3/c8-6-4-2-1-3-5-7(9,10)11/h9-11H,1-6H2.
What are the key properties of 7-chloroheptane-1,1,1-triol?
7-chloroheptane-1,1,1-triol has a molecular weight of 182.65 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloroheptane-1,1,1-triol is sourced from PubChem (CID 118276020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).