1,4-dihydroxy-5-methylheptan-3-one

C8H16O3 — CID 87287529

IUPAC1,4-dihydroxy-5-methylheptan-3-one
SMILESCCC(C)C(O)C(=O)CCO
InChIInChI=1S/C8H16O3/c1-3-6(2)8(11)7(10)4-5-9/h6,8-9,11H,3-5H2,1-2H3
InChIKeyCNZMPXARMUASJU-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.34
Rot. Bonds5

About 1,4-dihydroxy-5-methylheptan-3-one

1,4-dihydroxy-5-methylheptan-3-one (PubChem CID 87287529) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1,4-dihydroxy-5-methylheptan-3-one.

Molecular Properties

Compound Name1,4-dihydroxy-5-methylheptan-3-one
PubChem CID87287529
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1,4-dihydroxy-5-methylheptan-3-one
SMILESCCC(C)C(O)C(=O)CCO
InChIInChI=1S/C8H16O3/c1-3-6(2)8(11)7(10)4-5-9/h6,8-9,11H,3-5H2,1-2H3
InChIKeyCNZMPXARMUASJU-UHFFFAOYSA-N
XLogP0.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5-methylheptan-3-one?
The IUPAC name of 1,4-dihydroxy-5-methylheptan-3-one (CID 87287529) is 1,4-dihydroxy-5-methylheptan-3-one.
What is the SMILES notation for 1,4-dihydroxy-5-methylheptan-3-one?
The canonical SMILES for 1,4-dihydroxy-5-methylheptan-3-one is CCC(C)C(O)C(=O)CCO.
What is the InChIKey of 1,4-dihydroxy-5-methylheptan-3-one?
The InChIKey is CNZMPXARMUASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-6(2)8(11)7(10)4-5-9/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of 1,4-dihydroxy-5-methylheptan-3-one?
1,4-dihydroxy-5-methylheptan-3-one has a molecular weight of 160.21 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-5-methylheptan-3-one is sourced from PubChem (CID 87287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).