2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid

C12H14F2O2 — CID 67287769

IUPAC2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid
SMILESCCC(C)=C(C(=O)O)C1=CCC(F)(F)C=C1
InChIInChI=1S/C12H14F2O2/c1-3-8(2)10(11(15)16)9-4-6-12(13,14)7-5-9/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyWPPDLPYNRYYWDY-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.32
Rot. Bonds3

About 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid

2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid (PubChem CID 67287769) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid
PubChem CID67287769
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid
SMILESCCC(C)=C(C(=O)O)C1=CCC(F)(F)C=C1
InChIInChI=1S/C12H14F2O2/c1-3-8(2)10(11(15)16)9-4-6-12(13,14)7-5-9/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyWPPDLPYNRYYWDY-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid?
The IUPAC name of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid (CID 67287769) is 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid is CCC(C)=C(C(=O)O)C1=CCC(F)(F)C=C1.
What is the InChIKey of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid?
The InChIKey is WPPDLPYNRYYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-8(2)10(11(15)16)9-4-6-12(13,14)7-5-9/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid?
2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-3-methylpent-2-enoic acid is sourced from PubChem (CID 67287769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).