2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid

C16H18O7 — CID 71391370

IUPAC2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
SMILESC=CC(=O)OC(COC(=O)c1ccccc1C(=O)O)CC(C)O
InChIInChI=1S/C16H18O7/c1-3-14(18)23-11(8-10(2)17)9-22-16(21)13-7-5-4-6-12(13)15(19)20/h3-7,10-11,17H,1,8-9H2,2H3,(H,19,20)
InChIKeyPAIKMJCEYRVOMT-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.41
Rot. Bonds8

About 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid

2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid (PubChem CID 71391370) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
PubChem CID71391370
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
SMILESC=CC(=O)OC(COC(=O)c1ccccc1C(=O)O)CC(C)O
InChIInChI=1S/C16H18O7/c1-3-14(18)23-11(8-10(2)17)9-22-16(21)13-7-5-4-6-12(13)15(19)20/h3-7,10-11,17H,1,8-9H2,2H3,(H,19,20)
InChIKeyPAIKMJCEYRVOMT-UHFFFAOYSA-N
XLogP1.41
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.41
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-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
2-[1-[2-[2-(2-carboxybenzoyl)oxy-5-methyl-4-oxohex-5-enoxy]carbonylbenzoyl]oxy-5-methyl-4-oxohex-5-en-2-yl]oxycarbonylbenzoic acid
CID 59167282
2-(4-hydroxy-2-prop-2-enoxybutoxy)carbonylbenzoic acid
CID 141409155
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
1-phenylethyl prop-2-enoate
CID 175321764
ethane;2-(2-hydroxy-2-methyl-1-prop-2-enoyloxypropoxy)carbonylbenzoic acid
CID 174541973

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid?
The IUPAC name of 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid (CID 71391370) is 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid is C=CC(=O)OC(COC(=O)c1ccccc1C(=O)O)CC(C)O.
What is the InChIKey of 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid?
The InChIKey is PAIKMJCEYRVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-3-14(18)23-11(8-10(2)17)9-22-16(21)13-7-5-4-6-12(13)15(19)20/h3-7,10-11,17H,1,8-9H2,2H3,(H,19,20).
What are the key properties of 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid?
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid has a molecular weight of 322.31 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid is sourced from PubChem (CID 71391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).