(5S)-1,2-dihydroxy-5-methylheptan-4-one

C8H16O3 — CID 168860493

IUPAC(5S)-1,2-dihydroxy-5-methylheptan-4-one
SMILESCC[C@H](C)C(=O)CC(O)CO
InChIInChI=1S/C8H16O3/c1-3-6(2)8(11)4-7(10)5-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyCJZUHDLUVJFNST-PKPIPKONSA-N
MW160.21 g/mol
LogP0.34
Rot. Bonds5

About (5S)-1,2-dihydroxy-5-methylheptan-4-one

(5S)-1,2-dihydroxy-5-methylheptan-4-one (PubChem CID 168860493) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (5S)-1,2-dihydroxy-5-methylheptan-4-one.

Molecular Properties

Compound Name(5S)-1,2-dihydroxy-5-methylheptan-4-one
PubChem CID168860493
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(5S)-1,2-dihydroxy-5-methylheptan-4-one
SMILESCC[C@H](C)C(=O)CC(O)CO
InChIInChI=1S/C8H16O3/c1-3-6(2)8(11)4-7(10)5-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyCJZUHDLUVJFNST-PKPIPKONSA-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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Related Compounds

1,2-dihydroxy-5-methylheptan-4-one
CID 168860492
2,5-dimethylheptan-4-one
CID 12580686
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
(6S)-6,7-dihydroxyheptane-3,4-dione
CID 58618706
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
acetic acid;butane-1,2-diol
CID 71357816
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
N-ethyl-3,4-dihydroxybutanamide
CID 18386927
(3S)-N-ethyl-3,4-dihydroxybutanamide
CID 11286550
3-methyloctan-4-one;yttrium
CID 58599912
2-ethylpropanedioic acid;propane-1,2,3-triol
CID 174817695
(5S)-5-methylheptane-2,4-dione
CID 59270261

Frequently Asked Questions

What is the IUPAC name of (5S)-1,2-dihydroxy-5-methylheptan-4-one?
The IUPAC name of (5S)-1,2-dihydroxy-5-methylheptan-4-one (CID 168860493) is (5S)-1,2-dihydroxy-5-methylheptan-4-one.
What is the SMILES notation for (5S)-1,2-dihydroxy-5-methylheptan-4-one?
The canonical SMILES for (5S)-1,2-dihydroxy-5-methylheptan-4-one is CC[C@H](C)C(=O)CC(O)CO.
What is the InChIKey of (5S)-1,2-dihydroxy-5-methylheptan-4-one?
The InChIKey is CJZUHDLUVJFNST-PKPIPKONSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-6(2)8(11)4-7(10)5-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of (5S)-1,2-dihydroxy-5-methylheptan-4-one?
(5S)-1,2-dihydroxy-5-methylheptan-4-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 (5S)-1,2-dihydroxy-5-methylheptan-4-one is sourced from PubChem (CID 168860493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).