2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid

C14H14O6 — CID 21421368

IUPAC2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
SMILESC=CC(=O)OC(C)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3-7,9H,1,8H2,2H3,(H,16,17)
InChIKeyRTOMIYMZGQUKIW-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.66
Rot. Bonds6

About 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid

2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid (PubChem CID 21421368) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
PubChem CID21421368
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
SMILESC=CC(=O)OC(C)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3-7,9H,1,8H2,2H3,(H,16,17)
InChIKeyRTOMIYMZGQUKIW-UHFFFAOYSA-N
XLogP1.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2,3-dioxopent-4-enoxycarbonyl)benzoic acid
CID 68549298
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
CID 90996864
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
CID 174541973
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid (CID 21421368) is 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid is C=CC(=O)OC(C)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid?
The InChIKey is RTOMIYMZGQUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-3-12(15)20-9(2)8-19-14(18)11-7-5-4-6-10(11)13(16)17/h3-7,9H,1,8H2,2H3,(H,16,17).
What are the key properties of 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid?
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 21421368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).