1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one

C19H30O2 — CID 83940970

IUPAC1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1cc(C)c(CC(C)CC(=O)CCC)cc1C
InChIInChI=1S/C19H30O2/c1-6-8-18(20)11-14(3)10-17-12-16(5)19(13-15(17)4)21-9-7-2/h12-14H,6-11H2,1-5H3
InChIKeyLAMMRKHOLABCRP-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.03
Rot. Bonds9

About 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one

1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one (PubChem CID 83940970) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
PubChem CID83940970
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
SMILESCCCOc1cc(C)c(CC(C)CC(=O)CCC)cc1C
InChIInChI=1S/C19H30O2/c1-6-8-18(20)11-14(3)10-17-12-16(5)19(13-15(17)4)21-9-7-2/h12-14H,6-11H2,1-5H3
InChIKeyLAMMRKHOLABCRP-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
CID 83942574
5-(3,5-dimethyl-2-propoxyphenyl)-4-methylpentan-2-one
CID 83942194
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
CID 83925746
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
1-(2-hydroxyphenyl)-2-methylheptan-4-one
CID 83930510
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
CID 83940971
1-(2,3-dichlorophenyl)-2-methylheptan-4-one
CID 83924687
1-(2-methoxy-6-methylphenyl)-2-methylheptan-4-one
CID 83923895
6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one (CID 83940970) is 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one is CCCOc1cc(C)c(CC(C)CC(=O)CCC)cc1C.
What is the InChIKey of 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one?
The InChIKey is LAMMRKHOLABCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-8-18(20)11-14(3)10-17-12-16(5)19(13-15(17)4)21-9-7-2/h12-14H,6-11H2,1-5H3.
What are the key properties of 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one?
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one has a molecular weight of 290.45 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83940970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).