(3R)-1,3-dihydroxyoctan-2-one

C8H16O3 — CID 46187641

IUPAC(3R)-1,3-dihydroxyoctan-2-one
SMILESCCCCC[C@@H](O)C(=O)CO
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(10)8(11)6-9/h7,9-10H,2-6H2,1H3/t7-/m1/s1
InChIKeyBWTPHMJAKKAMBH-SSDOTTSWSA-N
MW160.21 g/mol
LogP0.49
Rot. Bonds6

About (3R)-1,3-dihydroxyoctan-2-one

(3R)-1,3-dihydroxyoctan-2-one (PubChem CID 46187641) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3R)-1,3-dihydroxyoctan-2-one.

Molecular Properties

Compound Name(3R)-1,3-dihydroxyoctan-2-one
PubChem CID46187641
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3R)-1,3-dihydroxyoctan-2-one
SMILESCCCCC[C@@H](O)C(=O)CO
InChIInChI=1S/C8H16O3/c1-2-3-4-5-7(10)8(11)6-9/h7,9-10H,2-6H2,1H3/t7-/m1/s1
InChIKeyBWTPHMJAKKAMBH-SSDOTTSWSA-N
XLogP0.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-hydroxyhexadecan-8-one
CID 97045447
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
1,5-dihydroxyhexacosan-4-one
CID 141328006
2-hydroxyheptanoic acid
CID 2750949
3-hydroxydecan-2-one
CID 12524096
2-hydroxyoctadecanoic acid
CID 87724091
(2R)-2-hydroxyheptanoate
CID 7054559
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901

Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dihydroxyoctan-2-one?
The IUPAC name of (3R)-1,3-dihydroxyoctan-2-one (CID 46187641) is (3R)-1,3-dihydroxyoctan-2-one.
What is the SMILES notation for (3R)-1,3-dihydroxyoctan-2-one?
The canonical SMILES for (3R)-1,3-dihydroxyoctan-2-one is CCCCC[C@@H](O)C(=O)CO.
What is the InChIKey of (3R)-1,3-dihydroxyoctan-2-one?
The InChIKey is BWTPHMJAKKAMBH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-4-5-7(10)8(11)6-9/h7,9-10H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-1,3-dihydroxyoctan-2-one?
(3R)-1,3-dihydroxyoctan-2-one has a molecular weight of 160.21 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dihydroxyoctan-2-one is sourced from PubChem (CID 46187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).