(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate

C14H16O6 — CID 57170271

IUPAC(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
SMILESCC=CC(=O)OCC(O)COC(=O)c1ccccc1O
InChIInChI=1S/C14H16O6/c1-2-5-13(17)19-8-10(15)9-20-14(18)11-6-3-4-7-12(11)16/h2-7,10,15-16H,8-9H2,1H3
InChIKeyODUKVNWQGBEFGE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.03
Rot. Bonds6

About (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate

(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate (PubChem CID 57170271) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
PubChem CID57170271
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
SMILESCC=CC(=O)OCC(O)COC(=O)c1ccccc1O
InChIInChI=1S/C14H16O6/c1-2-5-13(17)19-8-10(15)9-20-14(18)11-6-3-4-7-12(11)16/h2-7,10,15-16H,8-9H2,1H3
InChIKeyODUKVNWQGBEFGE-UHFFFAOYSA-N
XLogP1.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate
CID 123861039
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
CID 70517593
[3-[2-[2-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 57254030
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
[3-(2-benzylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 91152074
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
[(Z)-2-methylhex-3-enyl] 2-hydroxybenzoate
CID 68776485
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453

Frequently Asked Questions

What is the IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate?
The IUPAC name of (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate (CID 57170271) is (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate.
What is the SMILES notation for (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate?
The canonical SMILES for (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate is CC=CC(=O)OCC(O)COC(=O)c1ccccc1O.
What is the InChIKey of (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate?
The InChIKey is ODUKVNWQGBEFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-2-5-13(17)19-8-10(15)9-20-14(18)11-6-3-4-7-12(11)16/h2-7,10,15-16H,8-9H2,1H3.
What are the key properties of (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate?
(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate is sourced from PubChem (CID 57170271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).