6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one

C19H30O2 — CID 83940950

IUPAC6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(C)c(C(CC)CCC(=O)CC)cc1C
InChIInChI=1S/C19H30O2/c1-6-11-21-19-13-14(4)18(12-15(19)5)16(7-2)9-10-17(20)8-3/h12-13,16H,6-11H2,1-5H3
InChIKeyRTOVFUQNWHLPHF-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.35
Rot. Bonds9

About 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one

6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one (PubChem CID 83940950) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one.

Molecular Properties

Compound Name6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
PubChem CID83940950
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
SMILESCCCOc1cc(C)c(C(CC)CCC(=O)CC)cc1C
InChIInChI=1S/C19H30O2/c1-6-11-21-19-13-14(4)18(12-15(19)5)16(7-2)9-10-17(20)8-3/h12-13,16H,6-11H2,1-5H3
InChIKeyRTOVFUQNWHLPHF-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
6-(3,4-dipropoxyphenyl)octan-3-one
CID 83931984
6-(2-bromo-4,5-dimethylphenyl)octan-3-one
CID 83921876
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
4-(2,5-dimethyl-4-propoxyphenyl)heptan-1-amine
CID 83940931
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
2-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 82077691
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
5-amino-2-(2,5-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83941032

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one?
The IUPAC name of 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one (CID 83940950) is 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one.
What is the SMILES notation for 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one?
The canonical SMILES for 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one is CCCOc1cc(C)c(C(CC)CCC(=O)CC)cc1C.
What is the InChIKey of 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one?
The InChIKey is RTOVFUQNWHLPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-11-21-19-13-14(4)18(12-15(19)5)16(7-2)9-10-17(20)8-3/h12-13,16H,6-11H2,1-5H3.
What are the key properties of 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one?
6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one has a molecular weight of 290.45 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one is sourced from PubChem (CID 83940950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).