7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one

C17H25ClO2 — CID 155189088

IUPAC7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
SMILESCCOc1cc(C)cc(CCCCC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H25ClO2/c1-5-20-16-11-13(4)10-14(17(16)18)8-6-7-9-15(19)12(2)3/h10-12H,5-9H2,1-4H3
InChIKeyORHFTVZZVCVSDZ-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.99
Rot. Bonds8

About 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one

7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one (PubChem CID 155189088) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one.

Molecular Properties

Compound Name7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
PubChem CID155189088
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
SMILESCCOc1cc(C)cc(CCCCC(=O)C(C)C)c1Cl
InChIInChI=1S/C17H25ClO2/c1-5-20-16-11-13(4)10-14(17(16)18)8-6-7-9-15(19)12(2)3/h10-12H,5-9H2,1-4H3
InChIKeyORHFTVZZVCVSDZ-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
CID 156860614
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
6-(5-chloro-2-ethoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 83940616
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
CID 176932042
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
CID 176931601
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(2-chloro-6-ethoxy-4-methylphenyl)acetic acid
CID 59030239
2,4-dichloro-1,5-diethoxy-3-methylbenzene
CID 90436867
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one?
The IUPAC name of 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one (CID 155189088) is 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one.
What is the SMILES notation for 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one?
The canonical SMILES for 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one is CCOc1cc(C)cc(CCCCC(=O)C(C)C)c1Cl.
What is the InChIKey of 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one?
The InChIKey is ORHFTVZZVCVSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-5-20-16-11-13(4)10-14(17(16)18)8-6-7-9-15(19)12(2)3/h10-12H,5-9H2,1-4H3.
What are the key properties of 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one?
7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one has a molecular weight of 296.84 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one is sourced from PubChem (CID 155189088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).