2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid

C12H14O5 — CID 70507174

IUPAC2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid
SMILESCCOC1(C=C(C(=O)O)C(=O)O)C=CC=CC1
InChIInChI=1S/C12H14O5/c1-2-17-12(6-4-3-5-7-12)8-9(10(13)14)11(15)16/h3-6,8H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFAUUVGBFCZGNKX-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.37
Rot. Bonds5

About 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid

2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid (PubChem CID 70507174) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid
PubChem CID70507174
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid
SMILESCCOC1(C=C(C(=O)O)C(=O)O)C=CC=CC1
InChIInChI=1S/C12H14O5/c1-2-17-12(6-4-3-5-7-12)8-9(10(13)14)11(15)16/h3-6,8H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFAUUVGBFCZGNKX-UHFFFAOYSA-N
XLogP1.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid (CID 70507174) is 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid is CCOC1(C=C(C(=O)O)C(=O)O)C=CC=CC1.
What is the InChIKey of 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid?
The InChIKey is FAUUVGBFCZGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-17-12(6-4-3-5-7-12)8-9(10(13)14)11(15)16/h3-6,8H,2,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid?
2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid has a molecular weight of 238.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethoxycyclohexa-2,4-dien-1-yl)methylidene]propanedioic acid is sourced from PubChem (CID 70507174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).