4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate

C13H14O6 — CID 130411711

IUPAC4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(CO)CO)Oc1ccccc1
InChIInChI=1S/C13H14O6/c14-8-11(9-15)19-13(17)7-6-12(16)18-10-4-2-1-3-5-10/h1-7,11,14-15H,8-9H2/b7-6+
InChIKeyFSGJHBVQJDEUNK-VOTSOKGWSA-N
MW266.25 g/mol
LogP0.04
Rot. Bonds6

About 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate

4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate (PubChem CID 130411711) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
PubChem CID130411711
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(CO)CO)Oc1ccccc1
InChIInChI=1S/C13H14O6/c14-8-11(9-15)19-13(17)7-6-12(16)18-10-4-2-1-3-5-10/h1-7,11,14-15H,8-9H2/b7-6+
InChIKeyFSGJHBVQJDEUNK-VOTSOKGWSA-N
XLogP0.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
phenyl 4,4-dichlorobut-2-enoate
CID 70163713
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
CID 139635825
bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
dibenzhydryl (E)-but-2-enedioate
CID 19073748
phenyl (Z)-4-nitropent-2-enoate
CID 174729096
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate (CID 130411711) is 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(CO)CO)Oc1ccccc1.
What is the InChIKey of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate?
The InChIKey is FSGJHBVQJDEUNK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O6/c14-8-11(9-15)19-13(17)7-6-12(16)18-10-4-2-1-3-5-10/h1-7,11,14-15H,8-9H2/b7-6+.
What are the key properties of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate?
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate has a molecular weight of 266.25 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 130411711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).