1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene

C13H19ClO — CID 79418606

IUPAC1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
SMILESCOCCCC(CCl)c1ccccc1C
InChIInChI=1S/C13H19ClO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3
InChIKeyDMEOQIXWSQZXSH-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.74
Rot. Bonds6

About 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene

1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene (PubChem CID 79418606) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
PubChem CID79418606
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
SMILESCOCCCC(CCl)c1ccccc1C
InChIInChI=1S/C13H19ClO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3
InChIKeyDMEOQIXWSQZXSH-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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

1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418534
1-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
CID 104650718
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438
1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424449
1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene
CID 116500334
1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
CID 79419088
[3-chloro-2-(2-methylphenyl)propyl]-trimethylsilane
CID 106324212
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
CID 104568771
N-tert-butyl-5-ethoxy-2-(2-methylphenyl)pentan-1-amine
CID 79420861
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527
1-(1-chloro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 102940982

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene?
The IUPAC name of 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene (CID 79418606) is 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene is COCCCC(CCl)c1ccccc1C.
What is the InChIKey of 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene?
The InChIKey is DMEOQIXWSQZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-11-6-3-4-8-13(11)12(10-14)7-5-9-15-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3.
What are the key properties of 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene?
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene is sourced from PubChem (CID 79418606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).