3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid

C18H22O4 — CID 68901962

IUPAC3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid
SMILESCCC(CC)(OC1=CC=CC1)C(=COC1=CC=CC1)C(=O)O
InChIInChI=1S/C18H22O4/c1-3-18(4-2,22-15-11-7-8-12-15)16(17(19)20)13-21-14-9-5-6-10-14/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,20)
InChIKeyRTQQTDSGEPKQKQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.23
Rot. Bonds8

About 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid

3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid (PubChem CID 68901962) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid
PubChem CID68901962
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid
SMILESCCC(CC)(OC1=CC=CC1)C(=COC1=CC=CC1)C(=O)O
InChIInChI=1S/C18H22O4/c1-3-18(4-2,22-15-11-7-8-12-15)16(17(19)20)13-21-14-9-5-6-10-14/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,20)
InChIKeyRTQQTDSGEPKQKQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid?
The IUPAC name of 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid (CID 68901962) is 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid.
What is the SMILES notation for 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid?
The canonical SMILES for 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid is CCC(CC)(OC1=CC=CC1)C(=COC1=CC=CC1)C(=O)O.
What is the InChIKey of 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid?
The InChIKey is RTQQTDSGEPKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-18(4-2,22-15-11-7-8-12-15)16(17(19)20)13-21-14-9-5-6-10-14/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid?
3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,3-dien-1-yloxy-2-(cyclopenta-1,3-dien-1-yloxymethylidene)-3-ethylpentanoic acid is sourced from PubChem (CID 68901962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).