2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one

C14H16Cl2O3 — CID 135510648

IUPAC2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H16Cl2O3/c1-14(2)7(6-10(15)16)12(14)13(19)11-8(17)4-3-5-9(11)18/h6-7,12,17H,3-5H2,1-2H3/t7-,12+/m0/s1
InChIKeyYBVGIZYVJKEWSI-JVXZTZIISA-N
MW303.19 g/mol
LogP3.71
Rot. Bonds3

About 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one

2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135510648) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135510648
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H16Cl2O3/c1-14(2)7(6-10(15)16)12(14)13(19)11-8(17)4-3-5-9(11)18/h6-7,12,17H,3-5H2,1-2H3/t7-,12+/m0/s1
InChIKeyYBVGIZYVJKEWSI-JVXZTZIISA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one (CID 135510648) is 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)C1=C(O)CCCC1=O.
What is the InChIKey of 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is YBVGIZYVJKEWSI-JVXZTZIISA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-14(2)7(6-10(15)16)12(14)13(19)11-8(17)4-3-5-9(11)18/h6-7,12,17H,3-5H2,1-2H3/t7-,12+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one?
2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 303.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135510648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).