2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid

C16H18O6 — CID 157121532

IUPAC2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)CCOCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H18O6/c1-11(2)14(17)7-8-21-9-10-22-16(20)13-6-4-3-5-12(13)15(18)19/h3-6H,1,7-10H2,2H3,(H,18,19)
InChIKeyAIAJZFHJXPVXID-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.09
Rot. Bonds9

About 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid

2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid (PubChem CID 157121532) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
PubChem CID157121532
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)CCOCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H18O6/c1-11(2)14(17)7-8-21-9-10-22-16(20)13-6-4-3-5-12(13)15(18)19/h3-6H,1,7-10H2,2H3,(H,18,19)
InChIKeyAIAJZFHJXPVXID-UHFFFAOYSA-N
XLogP2.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
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CID 59167282
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
CID 150151301
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]butanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-benzoylbenzoate
CID 158797658
2-[2-(2-oxononadecoxy)ethoxycarbonyl]benzoic acid
CID 166965159
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid (CID 157121532) is 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid is C=C(C)C(=O)CCOCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is AIAJZFHJXPVXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-11(2)14(17)7-8-21-9-10-22-16(20)13-6-4-3-5-12(13)15(18)19/h3-6H,1,7-10H2,2H3,(H,18,19).
What are the key properties of 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid?
2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 157121532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).