(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one

C13H19ClO — CID 11680212

IUPAC(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCCC1=C(CCCl)C(=O)CC2
InChIInChI=1S/C13H19ClO/c1-2-13-7-3-4-11(13)10(6-9-14)12(15)5-8-13/h2-9H2,1H3/t13-/m1/s1
InChIKeyQQSBJYYHPCBOCL-CYBMUJFWSA-N
MW226.75 g/mol
LogP3.86
Rot. Bonds3

About (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one

(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 11680212) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID11680212
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCCC1=C(CCCl)C(=O)CC2
InChIInChI=1S/C13H19ClO/c1-2-13-7-3-4-11(13)10(6-9-14)12(15)5-8-13/h2-9H2,1H3/t13-/m1/s1
InChIKeyQQSBJYYHPCBOCL-CYBMUJFWSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 11680212) is (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one is CC[C@]12CCCC1=C(CCCl)C(=O)CC2.
What is the InChIKey of (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is QQSBJYYHPCBOCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19ClO/c1-2-13-7-3-4-11(13)10(6-9-14)12(15)5-8-13/h2-9H2,1H3/t13-/m1/s1.
What are the key properties of (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 226.75 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-4-(2-chloroethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 11680212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).