1-hydroxybutyl 3-hydroxybutanoate

C8H16O4 — CID 22612981

IUPAC1-hydroxybutyl 3-hydroxybutanoate
SMILESCCCC(O)OC(=O)CC(C)O
InChIInChI=1S/C8H16O4/c1-3-4-7(10)12-8(11)5-6(2)9/h6-7,9-10H,3-5H2,1-2H3
InChIKeyQKOGDRLEYXMFSJ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.42
Rot. Bonds5

About 1-hydroxybutyl 3-hydroxybutanoate

1-hydroxybutyl 3-hydroxybutanoate (PubChem CID 22612981) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-hydroxybutyl 3-hydroxybutanoate.

Molecular Properties

Compound Name1-hydroxybutyl 3-hydroxybutanoate
PubChem CID22612981
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1-hydroxybutyl 3-hydroxybutanoate
SMILESCCCC(O)OC(=O)CC(C)O
InChIInChI=1S/C8H16O4/c1-3-4-7(10)12-8(11)5-6(2)9/h6-7,9-10H,3-5H2,1-2H3
InChIKeyQKOGDRLEYXMFSJ-UHFFFAOYSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-hydroxybutyl tetradecanoate
CID 141075613
1-hydroxybutoxymethanethioic S-acid
CID 156637313
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
10-(1-hydroxybutoxy)-10-oxodecanoate
CID 18183031
3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
CID 175603120
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
CID 158860628
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 3-hydroxybutanoate?
The IUPAC name of 1-hydroxybutyl 3-hydroxybutanoate (CID 22612981) is 1-hydroxybutyl 3-hydroxybutanoate.
What is the SMILES notation for 1-hydroxybutyl 3-hydroxybutanoate?
The canonical SMILES for 1-hydroxybutyl 3-hydroxybutanoate is CCCC(O)OC(=O)CC(C)O.
What is the InChIKey of 1-hydroxybutyl 3-hydroxybutanoate?
The InChIKey is QKOGDRLEYXMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-3-4-7(10)12-8(11)5-6(2)9/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 1-hydroxybutyl 3-hydroxybutanoate?
1-hydroxybutyl 3-hydroxybutanoate has a molecular weight of 176.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 3-hydroxybutanoate is sourced from PubChem (CID 22612981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).