[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene

C18H27Cl — CID 102357925

IUPAC[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene
SMILESC=C[C@@](C)(CCCCCCCl)CCc1ccccc1
InChIInChI=1S/C18H27Cl/c1-3-18(2,14-9-4-5-10-16-19)15-13-17-11-7-6-8-12-17/h3,6-8,11-12H,1,4-5,9-10,13-16H2,2H3/t18-/m0/s1
InChIKeyKPTIWWGMMOBLKX-SFHVURJKSA-N
MW278.87 g/mol
LogP6.00
Rot. Bonds10

About [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene

[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene (PubChem CID 102357925) has the molecular formula C18H27Cl and a molecular weight of 278.87 g/mol. Its IUPAC name is [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene.

Molecular Properties

Compound Name[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene
PubChem CID102357925
Molecular FormulaC18H27Cl
Molecular Weight278.87 g/mol
Exact Mass278.18
IUPAC Name[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene
SMILESC=C[C@@](C)(CCCCCCCl)CCc1ccccc1
InChIInChI=1S/C18H27Cl/c1-3-18(2,14-9-4-5-10-16-19)15-13-17-11-7-6-8-12-17/h3,6-8,11-12H,1,4-5,9-10,13-16H2,2H3/t18-/m0/s1
InChIKeyKPTIWWGMMOBLKX-SFHVURJKSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.87
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-9-chloro-3-ethenyl-3-methylnonyl]benzene?
The IUPAC name of [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene (CID 102357925) is [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene.
What is the SMILES notation for [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene?
The canonical SMILES for [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene is C=C[C@@](C)(CCCCCCCl)CCc1ccccc1.
What is the InChIKey of [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene?
The InChIKey is KPTIWWGMMOBLKX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27Cl/c1-3-18(2,14-9-4-5-10-16-19)15-13-17-11-7-6-8-12-17/h3,6-8,11-12H,1,4-5,9-10,13-16H2,2H3/t18-/m0/s1.
What are the key properties of [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene?
[(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene has a molecular weight of 278.87 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-9-chloro-3-ethenyl-3-methylnonyl]benzene is sourced from PubChem (CID 102357925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).