3-hexoxy-4,5-dihydroxypentan-2-one

C11H22O4 — CID 175582035

IUPAC3-hexoxy-4,5-dihydroxypentan-2-one
SMILESCCCCCCOC(C(C)=O)C(O)CO
InChIInChI=1S/C11H22O4/c1-3-4-5-6-7-15-11(9(2)13)10(14)8-12/h10-12,14H,3-8H2,1-2H3
InChIKeyYSFJOPCWDFMFLX-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.89
Rot. Bonds9

About 3-hexoxy-4,5-dihydroxypentan-2-one

3-hexoxy-4,5-dihydroxypentan-2-one (PubChem CID 175582035) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-hexoxy-4,5-dihydroxypentan-2-one.

Molecular Properties

Compound Name3-hexoxy-4,5-dihydroxypentan-2-one
PubChem CID175582035
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name3-hexoxy-4,5-dihydroxypentan-2-one
SMILESCCCCCCOC(C(C)=O)C(O)CO
InChIInChI=1S/C11H22O4/c1-3-4-5-6-7-15-11(9(2)13)10(14)8-12/h10-12,14H,3-8H2,1-2H3
InChIKeyYSFJOPCWDFMFLX-UHFFFAOYSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroxy-3-pentoxypentadecan-4-one
CID 174734107
(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate
CID 141217085
1-hexadecoxypropane-1,2,3-triol
CID 22599446
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
3-dodecoxypentadecane-1,2-diol
CID 87070951
3-pentoxybutan-2-one
CID 43801294
(2-heptoxy-3-hydroxypropanoyl) 2,3-dihydroxypropanoate
CID 141128540
2-hexadecoxypropane-1,3-diol
CID 12924931
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4,5-dihydroxypentan-2-one?
The IUPAC name of 3-hexoxy-4,5-dihydroxypentan-2-one (CID 175582035) is 3-hexoxy-4,5-dihydroxypentan-2-one.
What is the SMILES notation for 3-hexoxy-4,5-dihydroxypentan-2-one?
The canonical SMILES for 3-hexoxy-4,5-dihydroxypentan-2-one is CCCCCCOC(C(C)=O)C(O)CO.
What is the InChIKey of 3-hexoxy-4,5-dihydroxypentan-2-one?
The InChIKey is YSFJOPCWDFMFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-4-5-6-7-15-11(9(2)13)10(14)8-12/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 3-hexoxy-4,5-dihydroxypentan-2-one?
3-hexoxy-4,5-dihydroxypentan-2-one has a molecular weight of 218.29 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4,5-dihydroxypentan-2-one is sourced from PubChem (CID 175582035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).