4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene

C14H21ClO2 — CID 79307803

IUPAC4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
SMILESCCC(Cl)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21ClO2/c1-5-12(15)10(2)8-11-6-7-13(16-3)14(9-11)17-4/h6-7,9-10,12H,5,8H2,1-4H3
InChIKeySGFOTEUMODUTHT-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.90
Rot. Bonds6

About 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene

4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene (PubChem CID 79307803) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
PubChem CID79307803
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
SMILESCCC(Cl)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H21ClO2/c1-5-12(15)10(2)8-11-6-7-13(16-3)14(9-11)17-4/h6-7,9-10,12H,5,8H2,1-4H3
InChIKeySGFOTEUMODUTHT-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.90
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

4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
3-[(3,4-dimethoxyphenyl)methyl]pentan-2-ol
CID 79422765
1-(3-chloro-2-methylpentyl)-4-ethylbenzene
CID 63560501
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
1-(3,4-dimethoxyphenyl)-2-methyl-N-propylhexan-3-amine
CID 83052232
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene (CID 79307803) is 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene is CCC(Cl)C(C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene?
The InChIKey is SGFOTEUMODUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-5-12(15)10(2)8-11-6-7-13(16-3)14(9-11)17-4/h6-7,9-10,12H,5,8H2,1-4H3.
What are the key properties of 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene?
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene has a molecular weight of 256.77 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 79307803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).