1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene

C18H29ClO2 — CID 63435087

IUPAC1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C18H29ClO2/c1-12(11-18(3,4)5)8-15(19)14-10-17(21-7)16(20-6)9-13(14)2/h9-10,12,15H,8,11H2,1-7H3
InChIKeyZEFRINZUSWWUPU-UHFFFAOYSA-N
MW312.88 g/mol
LogP5.75
Rot. Bonds6

About 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene

1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene (PubChem CID 63435087) has the molecular formula C18H29ClO2 and a molecular weight of 312.88 g/mol. Its IUPAC name is 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
PubChem CID63435087
Molecular FormulaC18H29ClO2
Molecular Weight312.88 g/mol
Exact Mass312.19
IUPAC Name1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C18H29ClO2/c1-12(11-18(3,4)5)8-15(19)14-10-17(21-7)16(20-6)9-13(14)2/h9-10,12,15H,8,11H2,1-7H3
InChIKeyZEFRINZUSWWUPU-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene
CID 114211867
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
CID 63427553
2-chloro-1-(4,5-dimethoxy-2-methylphenyl)propan-1-ol
CID 116863696
1-[1-chloro-2-(4-methylphenyl)ethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435129
1-(4-methoxy-2-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43321087
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
CID 105399637
1-(2,5-dimethoxyphenyl)-3,5,5-trimethylhexan-1-ol
CID 61101083
1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
CID 63430059
1-(5-fluoro-2-methoxyphenyl)-3,5,5-trimethylhexan-1-ol
CID 61087087
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
CID 65432991

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene (CID 63435087) is 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)CC(C)CC(C)(C)C)cc1OC.
What is the InChIKey of 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene?
The InChIKey is ZEFRINZUSWWUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO2/c1-12(11-18(3,4)5)8-15(19)14-10-17(21-7)16(20-6)9-13(14)2/h9-10,12,15H,8,11H2,1-7H3.
What are the key properties of 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene?
1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene has a molecular weight of 312.88 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63435087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).