trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C9H12O3 — CID 131239439

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C=O
InChIInChI=1S/C9H12O3/c1-9(2)6(4-3-5-10)7(9)8(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+/t6-,7-/m0/s1
InChIKeyFMMFSTZXNNIOPM-FWDZIHJBSA-N
MW168.19 g/mol
LogP1.10
Rot. Bonds3

About trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 131239439) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID131239439
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C=O
InChIInChI=1S/C9H12O3/c1-9(2)6(4-3-5-10)7(9)8(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+/t6-,7-/m0/s1
InChIKeyFMMFSTZXNNIOPM-FWDZIHJBSA-N
XLogP1.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
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
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70523346
CID 170844573
CID 170844573
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398
2,2-dimethyl-3-[3-(1-oxopropan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173425854
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 131239439) is trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C=O.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is FMMFSTZXNNIOPM-FWDZIHJBSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)6(4-3-5-10)7(9)8(11)12/h3-7H,1-2H3,(H,11,12)/b4-3+/t6-,7-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131239439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).