4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one

C16H27ClOSn — CID 177422807

IUPAC4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one
SMILESC[Sn](C)(C)/C(=C\CC1C=CC(=O)CC1)CCCCCl
InChIInChI=1S/C13H18ClO.3CH3.Sn/c14-11-5-3-1-2-4-6-12-7-9-13(15)10-8-12;;;;/h4,7,9,12H,1,3,5-6,8,10-11H2;3*1H3;
InChIKeyJAJHTEIBMGCOGS-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.12
Rot. Bonds7

About 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one

4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one (PubChem CID 177422807) has the molecular formula C16H27ClOSn and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one
PubChem CID177422807
Molecular FormulaC16H27ClOSn
Molecular Weight389.56 g/mol
Exact Mass390.08
IUPAC Name4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one
SMILESC[Sn](C)(C)/C(=C\CC1C=CC(=O)CC1)CCCCCl
InChIInChI=1S/C13H18ClO.3CH3.Sn/c14-11-5-3-1-2-4-6-12-7-9-13(15)10-8-12;;;;/h4,7,9,12H,1,3,5-6,8,10-11H2;3*1H3;
InChIKeyJAJHTEIBMGCOGS-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one (CID 177422807) is 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one is C[Sn](C)(C)/C(=C\CC1C=CC(=O)CC1)CCCCCl.
What is the InChIKey of 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one?
The InChIKey is JAJHTEIBMGCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO.3CH3.Sn/c14-11-5-3-1-2-4-6-12-7-9-13(15)10-8-12;;;;/h4,7,9,12H,1,3,5-6,8,10-11H2;3*1H3;.
What are the key properties of 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one?
4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one has a molecular weight of 389.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-7-chloro-3-trimethylstannylhept-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 177422807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).