2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid

C14H14O2 — CID 54527252

IUPAC2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid
SMILESCC(C1=CC=CC1)=C(C(=O)O)C1=CC=CC1
InChIInChI=1S/C14H14O2/c1-10(11-6-2-3-7-11)13(14(15)16)12-8-4-5-9-12/h2-6,8H,7,9H2,1H3,(H,15,16)
InChIKeyYTZTVNKJFOKECH-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.16
Rot. Bonds3

About 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid

2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid (PubChem CID 54527252) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid
PubChem CID54527252
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid
SMILESCC(C1=CC=CC1)=C(C(=O)O)C1=CC=CC1
InChIInChI=1S/C14H14O2/c1-10(11-6-2-3-7-11)13(14(15)16)12-8-4-5-9-12/h2-6,8H,7,9H2,1H3,(H,15,16)
InChIKeyYTZTVNKJFOKECH-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-di(cyclopenta-1,3-dien-1-yl)ethane-1,2-dione
CID 123601552
cyclopenta-1,3-diene-1-carboxylic acid;N-hydroperoxyhydroxylamine
CID 91339514
N-hydroxy-N-methylcyclopenta-1,3-diene-1-carboxamide
CID 22887606
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;bis(2-methylprop-2-enoic acid)
CID 174976084
2-(cyclopenta-1,3-diene-1-carbonyl)benzoic acid
CID 517151
cyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 174365369
1-cyclopenta-1,3-dien-1-yl-2-methylsulfanylethanone
CID 15514432
3-cyclopenta-1,3-dien-1-yl-2-methylprop-2-enoic acid
CID 54195242
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
3-(cyclopenta-1,3-diene-1-carbonylamino)propanoic acid
CID 59440444
1-(6-acetylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 11378812
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057

Frequently Asked Questions

What is the IUPAC name of 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid?
The IUPAC name of 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid (CID 54527252) is 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid?
The canonical SMILES for 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid is CC(C1=CC=CC1)=C(C(=O)O)C1=CC=CC1.
What is the InChIKey of 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid?
The InChIKey is YTZTVNKJFOKECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-10(11-6-2-3-7-11)13(14(15)16)12-8-4-5-9-12/h2-6,8H,7,9H2,1H3,(H,15,16).
What are the key properties of 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid?
2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid is sourced from PubChem (CID 54527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).