8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane

C19H31ClO2 — CID 156860614

IUPAC8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
SMILESCC.CCOc1ccc(Cl)c(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C17H25ClO2.C2H6/c1-4-20-15-10-11-16(18)14(12-15)8-6-5-7-9-17(19)13(2)3;1-2/h10-13H,4-9H2,1-3H3;1-2H3
InChIKeySESWHEWXFHDOMY-UHFFFAOYSA-N
MW326.91 g/mol
LogP6.09
Rot. Bonds9

About 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane

8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane (PubChem CID 156860614) has the molecular formula C19H31ClO2 and a molecular weight of 326.91 g/mol. Its IUPAC name is 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane.

Molecular Properties

Compound Name8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
PubChem CID156860614
Molecular FormulaC19H31ClO2
Molecular Weight326.91 g/mol
Exact Mass326.20
IUPAC Name8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane
SMILESCC.CCOc1ccc(Cl)c(CCCCCC(=O)C(C)C)c1
InChIInChI=1S/C17H25ClO2.C2H6/c1-4-20-15-10-11-16(18)14(12-15)8-6-5-7-9-17(19)13(2)3;1-2/h10-13H,4-9H2,1-3H3;1-2H3
InChIKeySESWHEWXFHDOMY-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.91
LogP ≤ 56.09
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

8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
1-(2-chloro-5-ethoxyphenyl)hexan-2-one
CID 123981340
7-(2-chloro-3-ethoxy-5-methylphenyl)-2-methylheptan-3-one
CID 155189088
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
6-(5-chloro-2-ethoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 83940616
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
8-(5-chloro-2-fluoro-3-methoxyphenyl)-2-methyloctan-3-one
CID 176932042
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane?
The IUPAC name of 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane (CID 156860614) is 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane.
What is the SMILES notation for 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane?
The canonical SMILES for 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane is CC.CCOc1ccc(Cl)c(CCCCCC(=O)C(C)C)c1.
What is the InChIKey of 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane?
The InChIKey is SESWHEWXFHDOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2.C2H6/c1-4-20-15-10-11-16(18)14(12-15)8-6-5-7-9-17(19)13(2)3;1-2/h10-13H,4-9H2,1-3H3;1-2H3.
What are the key properties of 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane?
8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane has a molecular weight of 326.91 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-ethoxyphenyl)-2-methyloctan-3-one;ethane is sourced from PubChem (CID 156860614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).