(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid

C8H8O3 — CID 139242655

IUPAC(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESCO/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C8H8O3/c1-11-5-6-2-3-7(4-6)8(9)10/h2-5H,1H3,(H,9,10)/b6-5+
InChIKeyCMGNSKHWWKYHOG-AATRIKPKSA-N
MW152.15 g/mol
LogP1.10
Rot. Bonds2

About (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid

(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 139242655) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID139242655
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESCO/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C8H8O3/c1-11-5-6-2-3-7(4-6)8(9)10/h2-5H,1H3,(H,9,10)/b6-5+
InChIKeyCMGNSKHWWKYHOG-AATRIKPKSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid (CID 139242655) is (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid is CO/C=C1\C=CC(C(=O)O)=C1.
What is the InChIKey of (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is CMGNSKHWWKYHOG-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-5-6-2-3-7(4-6)8(9)10/h2-5H,1H3,(H,9,10)/b6-5+.
What are the key properties of (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
(3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 152.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(methoxymethylidene)cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 139242655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).