1-hydroxybutyl 3-oxobutanoate

C8H14O4 — CID 19891073

IUPAC1-hydroxybutyl 3-oxobutanoate
SMILESCCCC(O)OC(=O)CC(C)=O
InChIInChI=1S/C8H14O4/c1-3-4-7(10)12-8(11)5-6(2)9/h7,10H,3-5H2,1-2H3
InChIKeyMKYZRENZWFPNDV-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.63
Rot. Bonds5

About 1-hydroxybutyl 3-oxobutanoate

1-hydroxybutyl 3-oxobutanoate (PubChem CID 19891073) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-hydroxybutyl 3-oxobutanoate.

Molecular Properties

Compound Name1-hydroxybutyl 3-oxobutanoate
PubChem CID19891073
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-hydroxybutyl 3-oxobutanoate
SMILESCCCC(O)OC(=O)CC(C)=O
InChIInChI=1S/C8H14O4/c1-3-4-7(10)12-8(11)5-6(2)9/h7,10H,3-5H2,1-2H3
InChIKeyMKYZRENZWFPNDV-UHFFFAOYSA-N
XLogP0.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
CID 158860628
bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
1-hydroxybutyl tetradecanoate
CID 141075613
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
CID 175603120
1-hydroxybutoxymethanethioic S-acid
CID 156637313
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
1-silylethyl 3-oxobutanoate
CID 175146910

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 3-oxobutanoate?
The IUPAC name of 1-hydroxybutyl 3-oxobutanoate (CID 19891073) is 1-hydroxybutyl 3-oxobutanoate.
What is the SMILES notation for 1-hydroxybutyl 3-oxobutanoate?
The canonical SMILES for 1-hydroxybutyl 3-oxobutanoate is CCCC(O)OC(=O)CC(C)=O.
What is the InChIKey of 1-hydroxybutyl 3-oxobutanoate?
The InChIKey is MKYZRENZWFPNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-4-7(10)12-8(11)5-6(2)9/h7,10H,3-5H2,1-2H3.
What are the key properties of 1-hydroxybutyl 3-oxobutanoate?
1-hydroxybutyl 3-oxobutanoate has a molecular weight of 174.20 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 3-oxobutanoate is sourced from PubChem (CID 19891073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).