2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid

C15H16O7 — CID 68536363

IUPAC2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(O)C(CC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H16O7/c1-3-11(15(20)22-12(16)4-2)21-14(19)10-8-6-5-7-9(10)13(17)18/h4-8,11,15,20H,2-3H2,1H3,(H,17,18)
InChIKeyIJQDZYVFUUPNDH-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.37
Rot. Bonds7

About 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid

2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid (PubChem CID 68536363) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
PubChem CID68536363
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(O)C(CC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H16O7/c1-3-11(15(20)22-12(16)4-2)21-14(19)10-8-6-5-7-9(10)13(17)18/h4-8,11,15,20H,2-3H2,1H3,(H,17,18)
InChIKeyIJQDZYVFUUPNDH-UHFFFAOYSA-N
XLogP1.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-hydroxypentan-3-yl 2-prop-2-enoyloxyprop-2-enoate;phthalic acid
CID 174433820
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
CID 174541973
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
CID 174391621
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 174350482
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-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid (CID 68536363) is 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid is C=CC(=O)OC(O)C(CC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The InChIKey is IJQDZYVFUUPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-3-11(15(20)22-12(16)4-2)21-14(19)10-8-6-5-7-9(10)13(17)18/h4-8,11,15,20H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 68536363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).