1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene

C16H25ClO — CID 114211874

IUPAC1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene
SMILESCOc1c(C(Cl)CCC(C)(C)C)ccc(C)c1C
InChIInChI=1S/C16H25ClO/c1-11-7-8-13(15(18-6)12(11)2)14(17)9-10-16(3,4)5/h7-8,14H,9-10H2,1-6H3
InChIKeyJCVYUCUHYPBVRQ-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.42
Rot. Bonds4

About 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene

1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene (PubChem CID 114211874) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene
PubChem CID114211874
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene
SMILESCOc1c(C(Cl)CCC(C)(C)C)ccc(C)c1C
InChIInChI=1S/C16H25ClO/c1-11-7-8-13(15(18-6)12(11)2)14(17)9-10-16(3,4)5/h7-8,14H,9-10H2,1-6H3
InChIKeyJCVYUCUHYPBVRQ-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-4,4-dimethylpentyl)-4-methoxy-2,5-dimethylbenzene
CID 114211867
1-(2-methoxy-3,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 103432558
3-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-3-methylbutan-1-amine
CID 103435571
2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-2-methylpropan-1-ol
CID 103433183
1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutane-1,2-diol
CID 103448788
3-(2-methoxy-3,4-dimethylphenyl)-N-methylbutan-1-amine
CID 103434677
1-(2-methoxy-3,4-dimethylphenyl)-N-methylbutan-1-amine
CID 103433382
1-(2-methoxy-3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 103433099
1-(2-methoxy-3,4-dimethylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 103435247
1-(2-methoxy-3,4-dimethylphenyl)-2-propylpentan-1-amine
CID 103435574
[2-methoxy-1-(2-methoxy-3,4-dimethylphenyl)-2-methylbutyl]hydrazine
CID 103436158
1-(2-methoxy-3,4-dimethylphenyl)decan-1-ol
CID 103435642

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene?
The IUPAC name of 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene (CID 114211874) is 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene.
What is the SMILES notation for 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene?
The canonical SMILES for 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene is COc1c(C(Cl)CCC(C)(C)C)ccc(C)c1C.
What is the InChIKey of 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene?
The InChIKey is JCVYUCUHYPBVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-11-7-8-13(15(18-6)12(11)2)14(17)9-10-16(3,4)5/h7-8,14H,9-10H2,1-6H3.
What are the key properties of 1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-dimethylbenzene?
1-(1-chloro-4,4-dimethylpentyl)-2-methoxy-3,4-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)-2-methoxy-3,4-dimethylbenzene is sourced from PubChem (CID 114211874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).