2-(5-chloropentoxy)-1,4-dimethylbenzene

C13H19ClO — CID 43168528

IUPAC2-(5-chloropentoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCCCCCl)c1
InChIInChI=1S/C13H19ClO/c1-11-6-7-12(2)13(10-11)15-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyLQAQNJALQGGEFA-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.09
Rot. Bonds6

About 2-(5-chloropentoxy)-1,4-dimethylbenzene

2-(5-chloropentoxy)-1,4-dimethylbenzene (PubChem CID 43168528) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-(5-chloropentoxy)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(5-chloropentoxy)-1,4-dimethylbenzene
PubChem CID43168528
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-(5-chloropentoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCCCCCl)c1
InChIInChI=1S/C13H19ClO/c1-11-6-7-12(2)13(10-11)15-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyLQAQNJALQGGEFA-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
4-(2,5-dimethylphenoxy)butyl-diethylazanium
CID 2245590
2-[6-(2,5-dimethylphenoxy)hexyl-(2-hydroxyethyl)amino]ethanol
CID 118501595
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentoxy)-1,4-dimethylbenzene?
The IUPAC name of 2-(5-chloropentoxy)-1,4-dimethylbenzene (CID 43168528) is 2-(5-chloropentoxy)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(5-chloropentoxy)-1,4-dimethylbenzene?
The canonical SMILES for 2-(5-chloropentoxy)-1,4-dimethylbenzene is Cc1ccc(C)c(OCCCCCCl)c1.
What is the InChIKey of 2-(5-chloropentoxy)-1,4-dimethylbenzene?
The InChIKey is LQAQNJALQGGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-11-6-7-12(2)13(10-11)15-9-5-3-4-8-14/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(5-chloropentoxy)-1,4-dimethylbenzene?
2-(5-chloropentoxy)-1,4-dimethylbenzene has a molecular weight of 226.75 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentoxy)-1,4-dimethylbenzene is sourced from PubChem (CID 43168528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).