1-hydroxypropyl acetate

C5H10O3 — CID 21275092

IUPAC1-hydroxypropyl acetate
SMILESCCC(O)OC(C)=O
InChIInChI=1S/C5H10O3/c1-3-5(7)8-4(2)6/h5,7H,3H2,1-2H3
InChIKeyVEGXEWGKYMMJKP-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.28
Rot. Bonds2

About 1-hydroxypropyl acetate

1-hydroxypropyl acetate (PubChem CID 21275092) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 1-hydroxypropyl acetate.

Molecular Properties

Compound Name1-hydroxypropyl acetate
PubChem CID21275092
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name1-hydroxypropyl acetate
SMILESCCC(O)OC(C)=O
InChIInChI=1S/C5H10O3/c1-3-5(7)8-4(2)6/h5,7H,3H2,1-2H3
InChIKeyVEGXEWGKYMMJKP-UHFFFAOYSA-N
XLogP0.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
1-silylpropyl acetate
CID 173180610
1-hydroxytetradecyl acetate
CID 6365614
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
CID 59628409
CID 59628409
1-hydroxypropyl pentanoate
CID 141059599
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
propane;propan-2-yl acetate
CID 23325886
2-acetyloxybutanoic acid
CID 13327294
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
[(1S)-1-hydroxypropyl] pyrrolidine-1-carboxylate
CID 175255491

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl acetate?
The IUPAC name of 1-hydroxypropyl acetate (CID 21275092) is 1-hydroxypropyl acetate.
What is the SMILES notation for 1-hydroxypropyl acetate?
The canonical SMILES for 1-hydroxypropyl acetate is CCC(O)OC(C)=O.
What is the InChIKey of 1-hydroxypropyl acetate?
The InChIKey is VEGXEWGKYMMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-3-5(7)8-4(2)6/h5,7H,3H2,1-2H3.
What are the key properties of 1-hydroxypropyl acetate?
1-hydroxypropyl acetate has a molecular weight of 118.13 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl acetate is sourced from PubChem (CID 21275092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).