5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H22O4 — CID 152620296

IUPAC5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC=C1CCC(C2=CC(C)(C(=O)O)CC(C(=O)O)=C2)CC1
InChIInChI=1S/C17H22O4/c1-3-11-4-6-12(7-5-11)13-8-14(15(18)19)10-17(2,9-13)16(20)21/h3,8-9,12H,4-7,10H2,1-2H3,(H,18,19)(H,20,21)/b11-3-
InChIKeyZBJHYCIADJCFLO-JYOAFUTRSA-N
MW290.36 g/mol
LogP3.55
Rot. Bonds3

About 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 152620296) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID152620296
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC=C1CCC(C2=CC(C)(C(=O)O)CC(C(=O)O)=C2)CC1
InChIInChI=1S/C17H22O4/c1-3-11-4-6-12(7-5-11)13-8-14(15(18)19)10-17(2,9-13)16(20)21/h3,8-9,12H,4-7,10H2,1-2H3,(H,18,19)(H,20,21)/b11-3-
InChIKeyZBJHYCIADJCFLO-JYOAFUTRSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 152620296) is 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC=C1CCC(C2=CC(C)(C(=O)O)CC(C(=O)O)=C2)CC1.
What is the InChIKey of 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ZBJHYCIADJCFLO-JYOAFUTRSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-11-4-6-12(7-5-11)13-8-14(15(18)19)10-17(2,9-13)16(20)21/h3,8-9,12H,4-7,10H2,1-2H3,(H,18,19)(H,20,21)/b11-3-.
What are the key properties of 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 152620296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).