(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid

C9H10Cl4O2 — CID 173397497

IUPAC(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C(Cl)C(Cl)(Cl)Cl)[C@@H]1C(=O)O
InChIInChI=1S/C9H10Cl4O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/m1/s1
InChIKeyMYDXBOIUTBUKGZ-INEUFUBQSA-N
MW291.99 g/mol
LogP3.84
Rot. Bonds2

About (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid

(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 173397497) has the molecular formula C9H10Cl4O2 and a molecular weight of 291.99 g/mol. Its IUPAC name is (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID173397497
Molecular FormulaC9H10Cl4O2
Molecular Weight291.99 g/mol
Exact Mass289.94
IUPAC Name(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C=C(Cl)C(Cl)(Cl)Cl)[C@@H]1C(=O)O
InChIInChI=1S/C9H10Cl4O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/m1/s1
InChIKeyMYDXBOIUTBUKGZ-INEUFUBQSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.99
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384
CID 170844573
CID 170844573
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
cis-(1R,3S)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817243
trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817240
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54466422
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57153720
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid (CID 173397497) is (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C=C(Cl)C(Cl)(Cl)Cl)[C@@H]1C(=O)O.
What is the InChIKey of (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is MYDXBOIUTBUKGZ-INEUFUBQSA-N. The full InChI is InChI=1S/C9H10Cl4O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/m1/s1.
What are the key properties of (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid?
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 291.99 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 173397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).