(4S,5S)-4-methylhexane-1,5-diol

C7H16O2 — CID 124511959

IUPAC(4S,5S)-4-methylhexane-1,5-diol
SMILESC[C@H](O)[C@@H](C)CCCO
InChIInChI=1S/C7H16O2/c1-6(7(2)9)4-3-5-8/h6-9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyJPAIHHDYGSYVPR-BQBZGAKWSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds4

About (4S,5S)-4-methylhexane-1,5-diol

(4S,5S)-4-methylhexane-1,5-diol (PubChem CID 124511959) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is (4S,5S)-4-methylhexane-1,5-diol.

Molecular Properties

Compound Name(4S,5S)-4-methylhexane-1,5-diol
PubChem CID124511959
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name(4S,5S)-4-methylhexane-1,5-diol
SMILESC[C@H](O)[C@@H](C)CCCO
InChIInChI=1S/C7H16O2/c1-6(7(2)9)4-3-5-8/h6-9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyJPAIHHDYGSYVPR-BQBZGAKWSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methylhexane-1,5-diol?
The IUPAC name of (4S,5S)-4-methylhexane-1,5-diol (CID 124511959) is (4S,5S)-4-methylhexane-1,5-diol.
What is the SMILES notation for (4S,5S)-4-methylhexane-1,5-diol?
The canonical SMILES for (4S,5S)-4-methylhexane-1,5-diol is C[C@H](O)[C@@H](C)CCCO.
What is the InChIKey of (4S,5S)-4-methylhexane-1,5-diol?
The InChIKey is JPAIHHDYGSYVPR-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H16O2/c1-6(7(2)9)4-3-5-8/h6-9H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (4S,5S)-4-methylhexane-1,5-diol?
(4S,5S)-4-methylhexane-1,5-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methylhexane-1,5-diol is sourced from PubChem (CID 124511959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).