3-methylheptane-1,1,1-triol

C8H18O3 — CID 141376698

IUPAC3-methylheptane-1,1,1-triol
SMILESCCCCC(C)CC(O)(O)O
InChIInChI=1S/C8H18O3/c1-3-4-5-7(2)6-8(9,10)11/h7,9-11H,3-6H2,1-2H3
InChIKeyBHRUPFUELGXQOK-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.83
Rot. Bonds5

About 3-methylheptane-1,1,1-triol

3-methylheptane-1,1,1-triol (PubChem CID 141376698) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-methylheptane-1,1,1-triol.

Molecular Properties

Compound Name3-methylheptane-1,1,1-triol
PubChem CID141376698
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name3-methylheptane-1,1,1-triol
SMILESCCCCC(C)CC(O)(O)O
InChIInChI=1S/C8H18O3/c1-3-4-5-7(2)6-8(9,10)11/h7,9-11H,3-6H2,1-2H3
InChIKeyBHRUPFUELGXQOK-UHFFFAOYSA-N
XLogP0.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,2,4-trimethyltetradecane
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3-cyclohexyl-2,5-dimethylnonan-3-ol
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5,23-dimethyltritriacontane
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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane-1,1,1-triol?
The IUPAC name of 3-methylheptane-1,1,1-triol (CID 141376698) is 3-methylheptane-1,1,1-triol.
What is the SMILES notation for 3-methylheptane-1,1,1-triol?
The canonical SMILES for 3-methylheptane-1,1,1-triol is CCCCC(C)CC(O)(O)O.
What is the InChIKey of 3-methylheptane-1,1,1-triol?
The InChIKey is BHRUPFUELGXQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-3-4-5-7(2)6-8(9,10)11/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 3-methylheptane-1,1,1-triol?
3-methylheptane-1,1,1-triol has a molecular weight of 162.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane-1,1,1-triol is sourced from PubChem (CID 141376698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).