1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene

C13H18Cl2O — CID 79697795

IUPAC1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
SMILESCOc1cc(CCC(Cl)C(C)C)ccc1Cl
InChIInChI=1S/C13H18Cl2O/c1-9(2)11(14)6-4-10-5-7-12(15)13(8-10)16-3/h5,7-9,11H,4,6H2,1-3H3
InChIKeySPJXIWWXIDHVGD-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.54
Rot. Bonds5

About 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene

1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene (PubChem CID 79697795) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
PubChem CID79697795
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
SMILESCOc1cc(CCC(Cl)C(C)C)ccc1Cl
InChIInChI=1S/C13H18Cl2O/c1-9(2)11(14)6-4-10-5-7-12(15)13(8-10)16-3/h5,7-9,11H,4,6H2,1-3H3
InChIKeySPJXIWWXIDHVGD-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
1-(4-chloro-3-methoxyphenyl)-4,4-dimethylpentan-3-amine
CID 79700883
1-(4-chloro-3-methoxyphenyl)-N,4,4-trimethylpentan-3-amine
CID 79698062
4-(4-chloro-3-methoxyphenyl)-N-propylbutan-2-amine
CID 79698312
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
CID 170737289
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
1-(3-chloro-4-methylpentyl)-4-iodobenzene
CID 65478133
1,2-dichloro-4-(3-chlorobutyl)benzene
CID 63461279
1-(3-chloro-4-methylpentyl)-4-fluorobenzene
CID 63460750

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene (CID 79697795) is 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene is COc1cc(CCC(Cl)C(C)C)ccc1Cl.
What is the InChIKey of 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene?
The InChIKey is SPJXIWWXIDHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-9(2)11(14)6-4-10-5-7-12(15)13(8-10)16-3/h5,7-9,11H,4,6H2,1-3H3.
What are the key properties of 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene?
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene has a molecular weight of 261.19 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene is sourced from PubChem (CID 79697795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).