1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene

C16H24Cl2O2 — CID 114876048

IUPAC1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Cl)c(C(Cl)CC(C)CC)cc1OCC
InChIInChI=1S/C16H24Cl2O2/c1-5-11(4)8-13(17)12-9-15(19-6-2)16(20-7-3)10-14(12)18/h9-11,13H,5-8H2,1-4H3
InChIKeyIOAPRJXHCBQVNZ-UHFFFAOYSA-N
MW319.27 g/mol
LogP5.85
Rot. Bonds8

About 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene

1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene (PubChem CID 114876048) has the molecular formula C16H24Cl2O2 and a molecular weight of 319.27 g/mol. Its IUPAC name is 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
PubChem CID114876048
Molecular FormulaC16H24Cl2O2
Molecular Weight319.27 g/mol
Exact Mass318.12
IUPAC Name1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Cl)c(C(Cl)CC(C)CC)cc1OCC
InChIInChI=1S/C16H24Cl2O2/c1-5-11(4)8-13(17)12-9-15(19-6-2)16(20-7-3)10-14(12)18/h9-11,13H,5-8H2,1-4H3
InChIKeyIOAPRJXHCBQVNZ-UHFFFAOYSA-N
XLogP5.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 55.85
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-(2,5-dichloro-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874589
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
1-chloro-4,5-diethoxy-2-hex-5-en-3-ylbenzene
CID 83943763
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpentan-1-amine
CID 43330620
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
1-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874372
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
(2-chloro-4,5-diethoxyphenyl)-cyclopropylmethanol
CID 61083158
3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943689
2,5-dichloro-3-(1-chloro-3-methylpentyl)thiophene
CID 114876054
1-(4-chloro-2,5-diethoxyphenyl)propan-1-ol
CID 82268035
1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene
CID 63445001

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene?
The IUPAC name of 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene (CID 114876048) is 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene.
What is the SMILES notation for 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene?
The canonical SMILES for 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene is CCOc1cc(Cl)c(C(Cl)CC(C)CC)cc1OCC.
What is the InChIKey of 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene?
The InChIKey is IOAPRJXHCBQVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2O2/c1-5-11(4)8-13(17)12-9-15(19-6-2)16(20-7-3)10-14(12)18/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene?
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene has a molecular weight of 319.27 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene is sourced from PubChem (CID 114876048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).