1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene

C16H25ClO — CID 114211867

IUPAC1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene
SMILESCOc1cc(C)c(C(Cl)CCC(C)(C)C)cc1C
InChIInChI=1S/C16H25ClO/c1-11-10-15(18-6)12(2)9-13(11)14(17)7-8-16(3,4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyHJFFTFHFZJXZJN-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.42
Rot. Bonds4

About 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene

1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene (PubChem CID 114211867) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene
PubChem CID114211867
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene
SMILESCOc1cc(C)c(C(Cl)CCC(C)(C)C)cc1C
InChIInChI=1S/C16H25ClO/c1-11-10-15(18-6)12(2)9-13(11)14(17)7-8-16(3,4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyHJFFTFHFZJXZJN-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.42
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-(1-chloro-3,5,5-trimethylhexyl)-4,5-dimethoxy-2-methylbenzene
CID 63435087
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
1-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylbutan-1-amine
CID 105032908
1-(dimethoxymethyl)-4-methoxy-2,5-dimethylbenzene
CID 20549048
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 93182220
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
1-(4-methoxy-2,5-dimethylphenyl)-4-methylpentan-1-ol
CID 113370104
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-methylbutan-1-ol
CID 116752360
N-ethyl-1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-amine
CID 105032924
methoxy-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 116947261

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene?
The IUPAC name of 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene (CID 114211867) is 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene is COc1cc(C)c(C(Cl)CCC(C)(C)C)cc1C.
What is the InChIKey of 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene?
The InChIKey is HJFFTFHFZJXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-11-10-15(18-6)12(2)9-13(11)14(17)7-8-16(3,4)5/h9-10,14H,7-8H2,1-6H3.
What are the key properties of 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene?
1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene has a molecular weight of 268.83 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene is sourced from PubChem (CID 114211867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).