2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one

C19H30O2 — CID 176931601

IUPAC2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(CCCCCC(=O)C(C)C)ccc1C
InChIInChI=1S/C19H30O2/c1-5-13-21-19-14-17(12-11-16(19)4)9-7-6-8-10-18(20)15(2)3/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyRTIJHLQOTPIXQT-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.11
Rot. Bonds10

About 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one

2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one (PubChem CID 176931601) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one.

Molecular Properties

Compound Name2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
PubChem CID176931601
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(CCCCCC(=O)C(C)C)ccc1C
InChIInChI=1S/C19H30O2/c1-5-13-21-19-14-17(12-11-16(19)4)9-7-6-8-10-18(20)15(2)3/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyRTIJHLQOTPIXQT-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.11
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

ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
8-[4-methyl-3-(methylsulfanylmethoxy)phenyl]octan-3-one
CID 170201256
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
CID 155189144
2-methyl-9-phenylnonan-3-one
CID 58366233
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
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CID 78907679

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one?
The IUPAC name of 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one (CID 176931601) is 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one.
What is the SMILES notation for 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one?
The canonical SMILES for 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one is CCCOc1cc(CCCCCC(=O)C(C)C)ccc1C.
What is the InChIKey of 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one?
The InChIKey is RTIJHLQOTPIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-13-21-19-14-17(12-11-16(19)4)9-7-6-8-10-18(20)15(2)3/h11-12,14-15H,5-10,13H2,1-4H3.
What are the key properties of 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one?
2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one has a molecular weight of 290.45 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4-methyl-3-propoxyphenyl)octan-3-one is sourced from PubChem (CID 176931601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).