(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate

C13H21ClO2 — CID 14518144

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H21ClO2/c1-8(14)10(15)16-11-12(2,3)9-5-6-13(11,4)7-9/h8-9,11H,5-7H2,1-4H3
InChIKeyZIBZVLJEZOIMIL-UHFFFAOYSA-N
MW244.76 g/mol
LogP3.37
Rot. Bonds2

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate (PubChem CID 14518144) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
PubChem CID14518144
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
SMILESCC(Cl)C(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H21ClO2/c1-8(14)10(15)16-11-12(2,3)9-5-6-13(11,4)7-9/h8-9,11H,5-7H2,1-4H3
InChIKeyZIBZVLJEZOIMIL-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate (CID 14518144) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate is CC(Cl)C(=O)OC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate?
The InChIKey is ZIBZVLJEZOIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-8(14)10(15)16-11-12(2,3)9-5-6-13(11,4)7-9/h8-9,11H,5-7H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate has a molecular weight of 244.76 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate is sourced from PubChem (CID 14518144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).