trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17ClO2 — CID 70504052

IUPACtrans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C2CCCC2)[C@]1(Cl)C(=O)O
InChIInChI=1S/C12H17ClO2/c1-11(2)9(12(11,13)10(14)15)7-8-5-3-4-6-8/h7,9H,3-6H2,1-2H3,(H,14,15)/t9-,12+/m1/s1
InChIKeyOFEXHLNBTOPWRE-SKDRFNHKSA-N
MW228.72 g/mol
LogP3.20
Rot. Bonds2

About trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70504052) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70504052
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Nametrans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C2CCCC2)[C@]1(Cl)C(=O)O
InChIInChI=1S/C12H17ClO2/c1-11(2)9(12(11,13)10(14)15)7-8-5-3-4-6-8/h7,9H,3-6H2,1-2H3,(H,14,15)/t9-,12+/m1/s1
InChIKeyOFEXHLNBTOPWRE-SKDRFNHKSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 12952597
trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523544
3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21241970
trans-(1R,3S)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 45081793
1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57074472
1-cyclopentylidenepropan-2-one
CID 4227745
2-cyclooctylideneacetic acid
CID 10442086
1-cyclooctylidenepropan-2-one
CID 12700422
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57155579
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134119
(2,3,4,5,6-pentafluorophenyl)methyl 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88741315

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70504052) is trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C=C2CCCC2)[C@]1(Cl)C(=O)O.
What is the InChIKey of trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OFEXHLNBTOPWRE-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-11(2)9(12(11,13)10(14)15)7-8-5-3-4-6-8/h7,9H,3-6H2,1-2H3,(H,14,15)/t9-,12+/m1/s1.
What are the key properties of trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 228.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).