2-(chloromethyl)-1-hexoxy-4-methylbenzene

C14H21ClO — CID 63535574

IUPAC2-(chloromethyl)-1-hexoxy-4-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1CCl
InChIInChI=1S/C14H21ClO/c1-3-4-5-6-9-16-14-8-7-12(2)10-13(14)11-15/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyXLZQYBYAVNAKGG-UHFFFAOYSA-N
MW240.77 g/mol
LogP4.69
Rot. Bonds7

About 2-(chloromethyl)-1-hexoxy-4-methylbenzene

2-(chloromethyl)-1-hexoxy-4-methylbenzene (PubChem CID 63535574) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-hexoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-hexoxy-4-methylbenzene
PubChem CID63535574
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name2-(chloromethyl)-1-hexoxy-4-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1CCl
InChIInChI=1S/C14H21ClO/c1-3-4-5-6-9-16-14-8-7-12(2)10-13(14)11-15/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyXLZQYBYAVNAKGG-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 54.69
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-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
N-methyl-1-(5-methyl-2-pentoxyphenyl)methanamine
CID 63323494
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
2-(chloromethyl)-1-(methoxymethoxy)-4-methylbenzene
CID 65364631
1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
CID 20769170
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-hexoxy-4-methylbenzene?
The IUPAC name of 2-(chloromethyl)-1-hexoxy-4-methylbenzene (CID 63535574) is 2-(chloromethyl)-1-hexoxy-4-methylbenzene.
What is the SMILES notation for 2-(chloromethyl)-1-hexoxy-4-methylbenzene?
The canonical SMILES for 2-(chloromethyl)-1-hexoxy-4-methylbenzene is CCCCCCOc1ccc(C)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-1-hexoxy-4-methylbenzene?
The InChIKey is XLZQYBYAVNAKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-3-4-5-6-9-16-14-8-7-12(2)10-13(14)11-15/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-hexoxy-4-methylbenzene?
2-(chloromethyl)-1-hexoxy-4-methylbenzene has a molecular weight of 240.77 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-hexoxy-4-methylbenzene is sourced from PubChem (CID 63535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).