5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene

C16H25ClO — CID 43129659

IUPAC5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
SMILESCCCCCCCOc1c(C)cc(CCl)cc1C
InChIInChI=1S/C16H25ClO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h10-11H,4-9,12H2,1-3H3
InChIKeyKDMQYFAEBFFOOZ-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.39
Rot. Bonds8

About 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene

5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene (PubChem CID 43129659) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
PubChem CID43129659
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
SMILESCCCCCCCOc1c(C)cc(CCl)cc1C
InChIInChI=1S/C16H25ClO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h10-11H,4-9,12H2,1-3H3
InChIKeyKDMQYFAEBFFOOZ-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.39
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

(4-heptoxy-3,5-dimethylphenyl)methanol
CID 43129630
2-(2-butoxyethoxy)-5-(chloromethyl)-1,3-dimethylbenzene
CID 54956349
5-(chloromethyl)-1-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-ethyl-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxy-3-methylbenzene
CID 126609974
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
1-(4-hexoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 43276625
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene?
The IUPAC name of 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene (CID 43129659) is 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene is CCCCCCCOc1c(C)cc(CCl)cc1C.
What is the InChIKey of 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene?
The InChIKey is KDMQYFAEBFFOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-4-5-6-7-8-9-18-16-13(2)10-15(12-17)11-14(16)3/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene?
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene has a molecular weight of 268.83 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene is sourced from PubChem (CID 43129659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).