4,4,5-trimethylhexane-1,5-diol

C9H20O2 — CID 161320842

IUPAC4,4,5-trimethylhexane-1,5-diol
SMILESCC(C)(O)C(C)(C)CCCO
InChIInChI=1S/C9H20O2/c1-8(2,6-5-7-10)9(3,4)11/h10-11H,5-7H2,1-4H3
InChIKeyVKCWICNHKYDARR-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds4

About 4,4,5-trimethylhexane-1,5-diol

4,4,5-trimethylhexane-1,5-diol (PubChem CID 161320842) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 4,4,5-trimethylhexane-1,5-diol.

Molecular Properties

Compound Name4,4,5-trimethylhexane-1,5-diol
PubChem CID161320842
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name4,4,5-trimethylhexane-1,5-diol
SMILESCC(C)(O)C(C)(C)CCCO
InChIInChI=1S/C9H20O2/c1-8(2,6-5-7-10)9(3,4)11/h10-11H,5-7H2,1-4H3
InChIKeyVKCWICNHKYDARR-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(hydroxymethyl)-2-methylpentane-1,5-diol
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8,11-dimethyldodecane-1,8,11-triol
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5-methylheptane-1,5,6-triol
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(4S)-4-methylhept-6-ene-1,4-diol
CID 10464446
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CID 172915971

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylhexane-1,5-diol?
The IUPAC name of 4,4,5-trimethylhexane-1,5-diol (CID 161320842) is 4,4,5-trimethylhexane-1,5-diol.
What is the SMILES notation for 4,4,5-trimethylhexane-1,5-diol?
The canonical SMILES for 4,4,5-trimethylhexane-1,5-diol is CC(C)(O)C(C)(C)CCCO.
What is the InChIKey of 4,4,5-trimethylhexane-1,5-diol?
The InChIKey is VKCWICNHKYDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-8(2,6-5-7-10)9(3,4)11/h10-11H,5-7H2,1-4H3.
What are the key properties of 4,4,5-trimethylhexane-1,5-diol?
4,4,5-trimethylhexane-1,5-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylhexane-1,5-diol is sourced from PubChem (CID 161320842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).