pentane-2,4-diol

C5H12O2 — CID 12262

IUPACpentane-2,4-diol
SMILESCC(O)CC(C)O
InChIInChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKeyGTCCGKPBSJZVRZ-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.14
Rot. Bonds2

About pentane-2,4-diol

pentane-2,4-diol (PubChem CID 12262) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is pentane-2,4-diol.

Molecular Properties

Compound Namepentane-2,4-diol
PubChem CID12262
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Namepentane-2,4-diol
SMILESCC(O)CC(C)O
InChIInChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKeyGTCCGKPBSJZVRZ-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hexylene Glycol
CID 7870
1,3-Butanediol
CID 7896
3-Hexanol
CID 12178
2-Pentanol
CID 22386
3-Pentanol
CID 11428
1,2-Pentanediol
CID 93000
2,5-Hexanediol
CID 18049
(+)-1,3-Butanediol
CID 446973
(-)-1,3-Butanediol
CID 637497
2-Methyl-(R)-2,4-pentanediol
CID 5288845
3-Methoxy-1-butanol
CID 17291
1,3-Butanediol, 2-methyl-
CID 12698

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-diol?
The IUPAC name of pentane-2,4-diol (CID 12262) is pentane-2,4-diol.
What is the SMILES notation for pentane-2,4-diol?
The canonical SMILES for pentane-2,4-diol is CC(O)CC(C)O.
What is the InChIKey of pentane-2,4-diol?
The InChIKey is GTCCGKPBSJZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3.
What are the key properties of pentane-2,4-diol?
pentane-2,4-diol has a molecular weight of 104.15 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-diol is sourced from PubChem (CID 12262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).