1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene

C17H27ClO2 — CID 63435046

IUPAC1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCCCCCCC(Cl)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C17H27ClO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3
InChIKeyVIPWDYVKMPWDMG-UHFFFAOYSA-N
MW298.85 g/mol
LogP5.65
Rot. Bonds9

About 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene

1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene (PubChem CID 63435046) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
PubChem CID63435046
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
SMILESCCCCCCCC(Cl)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C17H27ClO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3
InChIKeyVIPWDYVKMPWDMG-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.85
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
1-(1-chlorooctyl)-4-methoxy-2-methylbenzene
CID 63429941
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
1-(4,5-dimethoxy-2-methylphenyl)-N-methyloctan-1-amine
CID 43626724
1-bromo-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
CID 61080758
1-(4,5-dimethoxy-2-methylphenyl)octane-1,8-diol
CID 166530640
1-bromo-5-(1-bromooctyl)-4-methoxy-2-methylbenzene
CID 65433776
1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
CID 63435087
5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
CID 65427553

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene (CID 63435046) is 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene is CCCCCCCC(Cl)c1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene?
The InChIKey is VIPWDYVKMPWDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-5-6-7-8-9-10-15(18)14-12-17(20-4)16(19-3)11-13(14)2/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene?
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene has a molecular weight of 298.85 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63435046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).