2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid

C15H16O7 — CID 174350482

IUPAC2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(C)(OC(=O)c1ccccc1C(=O)O)C(C)O
InChIInChI=1S/C15H16O7/c1-4-12(17)21-15(3,9(2)16)22-14(20)11-8-6-5-7-10(11)13(18)19/h4-9,16H,1H2,2-3H3,(H,18,19)
InChIKeyLBHDVTBNUNKXKD-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.37
Rot. Bonds6

About 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid

2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid (PubChem CID 174350482) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
PubChem CID174350482
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
SMILESC=CC(=O)OC(C)(OC(=O)c1ccccc1C(=O)O)C(C)O
InChIInChI=1S/C15H16O7/c1-4-12(17)21-15(3,9(2)16)22-14(20)11-8-6-5-7-10(11)13(18)19/h4-9,16H,1H2,2-3H3,(H,18,19)
InChIKeyLBHDVTBNUNKXKD-UHFFFAOYSA-N
XLogP1.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
CID 174391621
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
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-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
phthalic acid;prop-2-eneperoxoic acid
CID 159200094
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2-acetylbut-3-enoyloxycarbonyl)benzoic acid
CID 87858718

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid (CID 174350482) is 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid is C=CC(=O)OC(C)(OC(=O)c1ccccc1C(=O)O)C(C)O.
What is the InChIKey of 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
The InChIKey is LBHDVTBNUNKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-4-12(17)21-15(3,9(2)16)22-14(20)11-8-6-5-7-10(11)13(18)19/h4-9,16H,1H2,2-3H3,(H,18,19).
What are the key properties of 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid?
2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 174350482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).