1,3-dihydroxypropan-2-yl but-2-enoate

C7H12O4 — CID 151832550

IUPAC1,3-dihydroxypropan-2-yl but-2-enoate
SMILESCC=CC(=O)OC(CO)CO
InChIInChI=1S/C7H12O4/c1-2-3-7(10)11-6(4-8)5-9/h2-3,6,8-9H,4-5H2,1H3
InChIKeySEYSMZVDWAPWDH-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.54
Rot. Bonds4

About 1,3-dihydroxypropan-2-yl but-2-enoate

1,3-dihydroxypropan-2-yl but-2-enoate (PubChem CID 151832550) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl but-2-enoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl but-2-enoate
PubChem CID151832550
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1,3-dihydroxypropan-2-yl but-2-enoate
SMILESCC=CC(=O)OC(CO)CO
InChIInChI=1S/C7H12O4/c1-2-3-7(10)11-6(4-8)5-9/h2-3,6,8-9H,4-5H2,1H3
InChIKeySEYSMZVDWAPWDH-UHFFFAOYSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-dihydroxypropan-2-yl but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1-sulfanylethyl but-2-enoate
CID 173263515
3-methylpentan-2-yl but-2-enoate
CID 86762558
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
CID 130411711
1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate
CID 141244199
1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
CID 57061220

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl but-2-enoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl but-2-enoate (CID 151832550) is 1,3-dihydroxypropan-2-yl but-2-enoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl but-2-enoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl but-2-enoate is CC=CC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl but-2-enoate?
The InChIKey is SEYSMZVDWAPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-3-7(10)11-6(4-8)5-9/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 1,3-dihydroxypropan-2-yl but-2-enoate?
1,3-dihydroxypropan-2-yl but-2-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl but-2-enoate is sourced from PubChem (CID 151832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).