5-methylheptane-1,5,6-triol

C8H18O3 — CID 87279816

IUPAC5-methylheptane-1,5,6-triol
SMILESCC(O)C(C)(O)CCCCO
InChIInChI=1S/C8H18O3/c1-7(10)8(2,11)5-3-4-6-9/h7,9-11H,3-6H2,1-2H3
InChIKeyQMNOWHIOVRPGBW-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.28
Rot. Bonds5

About 5-methylheptane-1,5,6-triol

5-methylheptane-1,5,6-triol (PubChem CID 87279816) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 5-methylheptane-1,5,6-triol.

Molecular Properties

Compound Name5-methylheptane-1,5,6-triol
PubChem CID87279816
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name5-methylheptane-1,5,6-triol
SMILESCC(O)C(C)(O)CCCCO
InChIInChI=1S/C8H18O3/c1-7(10)8(2,11)5-3-4-6-9/h7,9-11H,3-6H2,1-2H3
InChIKeyQMNOWHIOVRPGBW-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4,4-diethylhexane-1,5-diol
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16-methylheptadecane-1,15,16-triol
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4,4-dimethylpentan-1-ol;3-methylbut-1-ene
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5-methyl-5-propan-2-yloxyhexan-1-ol
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3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
3,3-dimethylpentane-1,4-diol
CID 12931500
4,4,5-trimethylhexane-1,5-diol
CID 161320842
(3S)-2,3-dimethyloctan-3-ol
CID 25021578
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Frequently Asked Questions

What is the IUPAC name of 5-methylheptane-1,5,6-triol?
The IUPAC name of 5-methylheptane-1,5,6-triol (CID 87279816) is 5-methylheptane-1,5,6-triol.
What is the SMILES notation for 5-methylheptane-1,5,6-triol?
The canonical SMILES for 5-methylheptane-1,5,6-triol is CC(O)C(C)(O)CCCCO.
What is the InChIKey of 5-methylheptane-1,5,6-triol?
The InChIKey is QMNOWHIOVRPGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-7(10)8(2,11)5-3-4-6-9/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 5-methylheptane-1,5,6-triol?
5-methylheptane-1,5,6-triol has a molecular weight of 162.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptane-1,5,6-triol is sourced from PubChem (CID 87279816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).