3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H14F2O3 — CID 150890409

IUPAC3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\C(=O)CC(F)F)C1C(=O)O
InChIInChI=1S/C11H14F2O3/c1-11(2)7(9(11)10(15)16)4-3-6(14)5-8(12)13/h3-4,7-9H,5H2,1-2H3,(H,15,16)/b4-3-
InChIKeyKXXHSUCHPZRBHU-ARJAWSKDSA-N
MW232.23 g/mol
LogP2.12
Rot. Bonds5

About 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 150890409) has the molecular formula C11H14F2O3 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID150890409
Molecular FormulaC11H14F2O3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\C(=O)CC(F)F)C1C(=O)O
InChIInChI=1S/C11H14F2O3/c1-11(2)7(9(11)10(15)16)4-3-6(14)5-8(12)13/h3-4,7-9H,5H2,1-2H3,(H,15,16)/b4-3-
InChIKeyKXXHSUCHPZRBHU-ARJAWSKDSA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-3-[(E)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68567072
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824291
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319
2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489828
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 131239439

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 150890409) is 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C\C(=O)CC(F)F)C1C(=O)O.
What is the InChIKey of 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KXXHSUCHPZRBHU-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H14F2O3/c1-11(2)7(9(11)10(15)16)4-3-6(14)5-8(12)13/h3-4,7-9H,5H2,1-2H3,(H,15,16)/b4-3-.
What are the key properties of 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-5,5-difluoro-3-oxopent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 150890409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).