2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid

C14H16O5 — CID 150151301

IUPAC2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
SMILESCC(C)=COCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H16O5/c1-10(2)9-18-7-8-19-14(17)12-6-4-3-5-11(12)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyFFHMJVUOPRCBNS-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.48
Rot. Bonds6

About 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid

2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid (PubChem CID 150151301) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
PubChem CID150151301
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
SMILESCC(C)=COCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H16O5/c1-10(2)9-18-7-8-19-14(17)12-6-4-3-5-11(12)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyFFHMJVUOPRCBNS-UHFFFAOYSA-N
XLogP2.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(2-methylprop-1-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 150056408
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
CID 157121532
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid
CID 151334601
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid (CID 150151301) is 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid is CC(C)=COCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid?
The InChIKey is FFHMJVUOPRCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-10(2)9-18-7-8-19-14(17)12-6-4-3-5-11(12)13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid?
2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 150151301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).