1-(2-methyl-4-propoxyphenyl)heptan-4-one

C17H26O2 — CID 83936884

IUPAC1-(2-methyl-4-propoxyphenyl)heptan-4-one
SMILESCCCOc1ccc(CCCC(=O)CCC)c(C)c1
InChIInChI=1S/C17H26O2/c1-4-7-16(18)9-6-8-15-10-11-17(13-14(15)3)19-12-5-2/h10-11,13H,4-9,12H2,1-3H3
InChIKeyMFBXAYKNQLBVCX-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.48
Rot. Bonds9

About 1-(2-methyl-4-propoxyphenyl)heptan-4-one

1-(2-methyl-4-propoxyphenyl)heptan-4-one (PubChem CID 83936884) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(2-methyl-4-propoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(2-methyl-4-propoxyphenyl)heptan-4-one
PubChem CID83936884
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(2-methyl-4-propoxyphenyl)heptan-4-one
SMILESCCCOc1ccc(CCCC(=O)CCC)c(C)c1
InChIInChI=1S/C17H26O2/c1-4-7-16(18)9-6-8-15-10-11-17(13-14(15)3)19-12-5-2/h10-11,13H,4-9,12H2,1-3H3
InChIKeyMFBXAYKNQLBVCX-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
1-butyl-2-methyl-4-(2-propoxyethoxy)benzene
CID 123147082
1-(2,5-diethoxyphenyl)heptan-4-one
CID 83942828
1,2-dimethyl-4-propoxybenzene
CID 23549082
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
1-(2-bromo-5-methoxyphenyl)heptan-4-one
CID 65325757
3-(4-ethoxy-2-methylphenyl)propane-1-thiol
CID 83798450
N-methyl-1-(2-methyl-4-propoxyphenyl)methanamine
CID 82553666
3-(furan-3-yl)-N-[(2-methyl-4-propoxyphenyl)methyl]propanamide
CID 119046393

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-propoxyphenyl)heptan-4-one?
The IUPAC name of 1-(2-methyl-4-propoxyphenyl)heptan-4-one (CID 83936884) is 1-(2-methyl-4-propoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(2-methyl-4-propoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(2-methyl-4-propoxyphenyl)heptan-4-one is CCCOc1ccc(CCCC(=O)CCC)c(C)c1.
What is the InChIKey of 1-(2-methyl-4-propoxyphenyl)heptan-4-one?
The InChIKey is MFBXAYKNQLBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-7-16(18)9-6-8-15-10-11-17(13-14(15)3)19-12-5-2/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 1-(2-methyl-4-propoxyphenyl)heptan-4-one?
1-(2-methyl-4-propoxyphenyl)heptan-4-one has a molecular weight of 262.39 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-propoxyphenyl)heptan-4-one is sourced from PubChem (CID 83936884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).