ethene;2-ethoxycarbonylbenzoic acid

C12H14O4 — CID 159652266

IUPACethene;2-ethoxycarbonylbenzoic acid
SMILESC=C.CCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H10O4.C2H4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H2
InChIKeyMRSIVMDTWCBROQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.36
Rot. Bonds3

About ethene;2-ethoxycarbonylbenzoic acid

ethene;2-ethoxycarbonylbenzoic acid (PubChem CID 159652266) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethene;2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Nameethene;2-ethoxycarbonylbenzoic acid
PubChem CID159652266
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethene;2-ethoxycarbonylbenzoic acid
SMILESC=C.CCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H10O4.C2H4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H2
InChIKeyMRSIVMDTWCBROQ-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-ethylbenzoic acid;ethyl 2-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethene;2-ethoxycarbonylbenzoic acid?
The IUPAC name of ethene;2-ethoxycarbonylbenzoic acid (CID 159652266) is ethene;2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for ethene;2-ethoxycarbonylbenzoic acid?
The canonical SMILES for ethene;2-ethoxycarbonylbenzoic acid is C=C.CCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of ethene;2-ethoxycarbonylbenzoic acid?
The InChIKey is MRSIVMDTWCBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C2H4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H2.
What are the key properties of ethene;2-ethoxycarbonylbenzoic acid?
ethene;2-ethoxycarbonylbenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 159652266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).