(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene

C10H17Cl — CID 134861267

IUPAC(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene
SMILES[2H][C@@]1(C)C=C[C@H](C(C)(C)Cl)CC1
InChIInChI=1S/C10H17Cl/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m1/s1/i8D
InChIKeyNVIAKXGGJKBFJH-SHXIGZQMSA-N
MW173.71 g/mol
LogP3.61
Rot. Bonds1

About (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene

(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene (PubChem CID 134861267) has the molecular formula C10H17Cl and a molecular weight of 173.71 g/mol. Its IUPAC name is (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene.

Molecular Properties

Compound Name(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene
PubChem CID134861267
Molecular FormulaC10H17Cl
Molecular Weight173.71 g/mol
Exact Mass173.11
IUPAC Name(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene
SMILES[2H][C@@]1(C)C=C[C@H](C(C)(C)Cl)CC1
InChIInChI=1S/C10H17Cl/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m1/s1/i8D
InChIKeyNVIAKXGGJKBFJH-SHXIGZQMSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.71
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene?
The IUPAC name of (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene (CID 134861267) is (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene.
What is the SMILES notation for (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene?
The canonical SMILES for (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene is [2H][C@@]1(C)C=C[C@H](C(C)(C)Cl)CC1.
What is the InChIKey of (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene?
The InChIKey is NVIAKXGGJKBFJH-SHXIGZQMSA-N. The full InChI is InChI=1S/C10H17Cl/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m1/s1/i8D.
What are the key properties of (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene?
(3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene has a molecular weight of 173.71 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(2-chloropropan-2-yl)-3-deuterio-3-methylcyclohexene is sourced from PubChem (CID 134861267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).