(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid

C14H19ClO4 — CID 139182889

IUPAC(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(=O)O)CC(C)=C(C)[C@H]1C(Cl)=C(C)C
InChIInChI=1S/C14H19ClO4/c1-7(2)11(15)10-9(4)8(3)6-14(10,12(16)17)13(18)19-5/h10H,6H2,1-5H3,(H,16,17)/t10-,14-/m0/s1
InChIKeyVTTKGSQYIRFWMW-HZMBPMFUSA-N
MW286.75 g/mol
LogP3.12
Rot. Bonds3

About (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid

(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid (PubChem CID 139182889) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid
PubChem CID139182889
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C(=O)O)CC(C)=C(C)[C@H]1C(Cl)=C(C)C
InChIInChI=1S/C14H19ClO4/c1-7(2)11(15)10-9(4)8(3)6-14(10,12(16)17)13(18)19-5/h10H,6H2,1-5H3,(H,16,17)/t10-,14-/m0/s1
InChIKeyVTTKGSQYIRFWMW-HZMBPMFUSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid (CID 139182889) is (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid is COC(=O)[C@@]1(C(=O)O)CC(C)=C(C)[C@H]1C(Cl)=C(C)C.
What is the InChIKey of (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is VTTKGSQYIRFWMW-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-7(2)11(15)10-9(4)8(3)6-14(10,12(16)17)13(18)19-5/h10H,6H2,1-5H3,(H,16,17)/t10-,14-/m0/s1.
What are the key properties of (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid?
(1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 286.75 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(1-chloro-2-methylprop-1-enyl)-1-methoxycarbonyl-3,4-dimethylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 139182889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).