(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate

C12H13O2- — CID 135042477

IUPAC(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate
SMILESCCO/C([O-])=C/C=C/C=C1C=CC=C1
InChIInChI=1S/C12H14O2/c1-2-14-12(13)10-6-5-9-11-7-3-4-8-11/h3-10,13H,2H2,1H3/p-1/b6-5+,12-10+
InChIKeyRPWHMSPNHOGTRQ-VTNGQZISSA-M
MW189.23 g/mol
LogP1.83
Rot. Bonds4

About (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate

(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate (PubChem CID 135042477) has the molecular formula C12H13O2- and a molecular weight of 189.23 g/mol. Its IUPAC name is (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate.

Molecular Properties

Compound Name(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate
PubChem CID135042477
Molecular FormulaC12H13O2-
Molecular Weight189.23 g/mol
Exact Mass189.09
IUPAC Name(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate
SMILESCCO/C([O-])=C/C=C/C=C1C=CC=C1
InChIInChI=1S/C12H14O2/c1-2-14-12(13)10-6-5-9-11-7-3-4-8-11/h3-10,13H,2H2,1H3/p-1/b6-5+,12-10+
InChIKeyRPWHMSPNHOGTRQ-VTNGQZISSA-M
XLogP1.83
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate?
The IUPAC name of (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate (CID 135042477) is (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate.
What is the SMILES notation for (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate?
The canonical SMILES for (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate is CCO/C([O-])=C/C=C/C=C1C=CC=C1.
What is the InChIKey of (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate?
The InChIKey is RPWHMSPNHOGTRQ-VTNGQZISSA-M. The full InChI is InChI=1S/C12H14O2/c1-2-14-12(13)10-6-5-9-11-7-3-4-8-11/h3-10,13H,2H2,1H3/p-1/b6-5+,12-10+.
What are the key properties of (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate?
(1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate has a molecular weight of 189.23 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-5-cyclopenta-2,4-dien-1-ylidene-1-ethoxypenta-1,3-dien-1-olate is sourced from PubChem (CID 135042477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).