3,7,8-trihydroxyoctan-4-one

C8H16O4 — CID 174715616

IUPAC3,7,8-trihydroxyoctan-4-one
SMILESCCC(O)C(=O)CCC(O)CO
InChIInChI=1S/C8H16O4/c1-2-7(11)8(12)4-3-6(10)5-9/h6-7,9-11H,2-5H2,1H3
InChIKeyPBZPFQUYNCHGBD-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.54
Rot. Bonds6

About 3,7,8-trihydroxyoctan-4-one

3,7,8-trihydroxyoctan-4-one (PubChem CID 174715616) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,7,8-trihydroxyoctan-4-one.

Molecular Properties

Compound Name3,7,8-trihydroxyoctan-4-one
PubChem CID174715616
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,7,8-trihydroxyoctan-4-one
SMILESCCC(O)C(=O)CCC(O)CO
InChIInChI=1S/C8H16O4/c1-2-7(11)8(12)4-3-6(10)5-9/h6-7,9-11H,2-5H2,1H3
InChIKeyPBZPFQUYNCHGBD-UHFFFAOYSA-N
XLogP-0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
6-hydroxy-2-methyloctan-3-one
CID 79429661
(4R)-4,5-dihydroxypentanamide
CID 140573063
(3S)-1-amino-3-hydroxypentan-2-one
CID 126711962
acetic acid;butane-1,2-diol
CID 71357816
4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one
CID 90917997
(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one
CID 147622827
N-(2,3-dihydroxypropyl)-2-hydroxybutanamide
CID 90334941
pentane-1,2-diol;propanoic acid
CID 71342512
N-(5,6-dihydroxy-2-oxohexyl)propanamide
CID 123335377
(5S)-1,2-dihydroxy-5-methylheptan-4-one
CID 168860493
1,2-dihydroxy-5-methylheptan-4-one
CID 168860492

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trihydroxyoctan-4-one?
The IUPAC name of 3,7,8-trihydroxyoctan-4-one (CID 174715616) is 3,7,8-trihydroxyoctan-4-one.
What is the SMILES notation for 3,7,8-trihydroxyoctan-4-one?
The canonical SMILES for 3,7,8-trihydroxyoctan-4-one is CCC(O)C(=O)CCC(O)CO.
What is the InChIKey of 3,7,8-trihydroxyoctan-4-one?
The InChIKey is PBZPFQUYNCHGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-7(11)8(12)4-3-6(10)5-9/h6-7,9-11H,2-5H2,1H3.
What are the key properties of 3,7,8-trihydroxyoctan-4-one?
3,7,8-trihydroxyoctan-4-one has a molecular weight of 176.21 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trihydroxyoctan-4-one is sourced from PubChem (CID 174715616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).