(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

C12H13Cl3O4 — CID 1381148

IUPAC(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C12H13Cl3O4/c1-6(9(13)10(14)15)19-12(18)8-5-3-2-4-7(8)11(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17)/t6-,7+,8+/m1/s1
InChIKeyFHLQPQKHQHLTNE-CSMHCCOUSA-N
MW327.59 g/mol
LogP3.47
Rot. Bonds4

About (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 1381148) has the molecular formula C12H13Cl3O4 and a molecular weight of 327.59 g/mol. Its IUPAC name is (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID1381148
Molecular FormulaC12H13Cl3O4
Molecular Weight327.59 g/mol
Exact Mass325.99
IUPAC Name(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C12H13Cl3O4/c1-6(9(13)10(14)15)19-12(18)8-5-3-2-4-7(8)11(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17)/t6-,7+,8+/m1/s1
InChIKeyFHLQPQKHQHLTNE-CSMHCCOUSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 1381151
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1R,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747382
(1S,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747380
(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747385
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 1381148) is (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is C[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)C(Cl)=C(Cl)Cl.
What is the InChIKey of (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is FHLQPQKHQHLTNE-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H13Cl3O4/c1-6(9(13)10(14)15)19-12(18)8-5-3-2-4-7(8)11(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17)/t6-,7+,8+/m1/s1.
What are the key properties of (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 327.59 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1381148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).