6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one

C20H35ClO2Sn — CID 11048840

IUPAC6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESCC1=C(OCC(C)C)CCC(C/C=C(/CCCCl)[Sn](C)(C)C)C1=O
InChIInChI=1S/C17H26ClO2.3CH3.Sn/c1-13(2)12-20-16-10-9-15(17(19)14(16)3)8-6-4-5-7-11-18;;;;/h6,13,15H,5,7-12H2,1-3H3;3*1H3;
InChIKeyRLILMKOZBZFWDD-UHFFFAOYSA-N
MW461.66 g/mol
LogP6.12
Rot. Bonds9

About 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one

6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one (PubChem CID 11048840) has the molecular formula C20H35ClO2Sn and a molecular weight of 461.66 g/mol. Its IUPAC name is 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
PubChem CID11048840
Molecular FormulaC20H35ClO2Sn
Molecular Weight461.66 g/mol
Exact Mass462.13
IUPAC Name6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESCC1=C(OCC(C)C)CCC(C/C=C(/CCCCl)[Sn](C)(C)C)C1=O
InChIInChI=1S/C17H26ClO2.3CH3.Sn/c1-13(2)12-20-16-10-9-15(17(19)14(16)3)8-6-4-5-7-11-18;;;;/h6,13,15H,5,7-12H2,1-3H3;3*1H3;
InChIKeyRLILMKOZBZFWDD-UHFFFAOYSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one with MolForge

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Related Compounds

(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776851
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
5-(3-Chloro-propyl)-3-isobutoxy-cyclopent-2-enone
CID 59446082
3-(15-Chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 130268518
3-(15-Chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
CID 130268522
3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320716
3-(16-Chlorohexadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320754
2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 145002008
6-(3-Chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
CID 13096369
(6R)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 101514838

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The IUPAC name of 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one (CID 11048840) is 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The canonical SMILES for 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one is CC1=C(OCC(C)C)CCC(C/C=C(/CCCCl)[Sn](C)(C)C)C1=O.
What is the InChIKey of 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The InChIKey is RLILMKOZBZFWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClO2.3CH3.Sn/c1-13(2)12-20-16-10-9-15(17(19)14(16)3)8-6-4-5-7-11-18;;;;/h6,13,15H,5,7-12H2,1-3H3;3*1H3;.
What are the key properties of 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one?
6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one has a molecular weight of 461.66 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 11048840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).