heptane-2,4-diol

C14H32O4 — CID 161420509

IUPACheptane-2,4-diol
SMILESCCCC(O)CC(C)O.CCCC(O)CC(C)O
InChIInChI=1S/2C7H16O2/c2*1-3-4-7(9)5-6(2)8/h2*6-9H,3-5H2,1-2H3
InChIKeyVWQZEBKEDVGFSM-UHFFFAOYSA-N
MW264.41 g/mol
LogP1.84
Rot. Bonds8

About heptane-2,4-diol

heptane-2,4-diol (PubChem CID 161420509) has the molecular formula C14H32O4 and a molecular weight of 264.41 g/mol. Its IUPAC name is heptane-2,4-diol.

Molecular Properties

Compound Nameheptane-2,4-diol
PubChem CID161420509
Molecular FormulaC14H32O4
Molecular Weight264.41 g/mol
Exact Mass264.23
IUPAC Nameheptane-2,4-diol
SMILESCCCC(O)CC(C)O.CCCC(O)CC(C)O
InChIInChI=1S/2C7H16O2/c2*1-3-4-7(9)5-6(2)8/h2*6-9H,3-5H2,1-2H3
InChIKeyVWQZEBKEDVGFSM-UHFFFAOYSA-N
XLogP1.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

nonane-2,4,6-triol
CID 87069137
decane-2,4,7,9-tetrol
CID 87436016
(2R,4R)-decane-2,4-diol
CID 16752205
2-iodoheptan-4-ol
CID 18920941
hexane-2,3-diol;hexane-2,4-diol
CID 175419293
octane-3,5-diol;scandium
CID 164810284
(2R)-pentan-2-ol
CID 7014876
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
(2R,4S,6S)-2,4-dimethylnonane-1,6-diol
CID 129322484
decane-4,6-diol;scandium
CID 164810305
(3S)-1-amino-5-methylhexan-3-ol;1-amino-4-methylpentan-2-ol;(2R)-1-amino-4-methylpentan-2-ol;(2S)-1-amino-4-methylpentan-2-ol;methane;2-methylheptan-4-ol;(4S)-2-methylheptan-4-ol
CID 159375210
hexan-3-ol
CID 12178

Frequently Asked Questions

What is the IUPAC name of heptane-2,4-diol?
The IUPAC name of heptane-2,4-diol (CID 161420509) is heptane-2,4-diol.
What is the SMILES notation for heptane-2,4-diol?
The canonical SMILES for heptane-2,4-diol is CCCC(O)CC(C)O.CCCC(O)CC(C)O.
What is the InChIKey of heptane-2,4-diol?
The InChIKey is VWQZEBKEDVGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16O2/c2*1-3-4-7(9)5-6(2)8/h2*6-9H,3-5H2,1-2H3.
What are the key properties of heptane-2,4-diol?
heptane-2,4-diol has a molecular weight of 264.41 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2,4-diol is sourced from PubChem (CID 161420509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).