1-(4-hydroxyphenyl)heptan-3-one

C13H18O2 — CID 154262256

IUPAC1-(4-hydroxyphenyl)heptan-3-one
SMILESCCCCC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C13H18O2/c1-2-3-4-12(14)8-5-11-6-9-13(15)10-7-11/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyFLWUKCIXMLVVGX-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.08
Rot. Bonds6

About 1-(4-hydroxyphenyl)heptan-3-one

1-(4-hydroxyphenyl)heptan-3-one (PubChem CID 154262256) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)heptan-3-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)heptan-3-one
PubChem CID154262256
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-(4-hydroxyphenyl)heptan-3-one
SMILESCCCCC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C13H18O2/c1-2-3-4-12(14)8-5-11-6-9-13(15)10-7-11/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyFLWUKCIXMLVVGX-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)dodecan-3-one
CID 105086419
1-(4-aminophenyl)nonan-3-one
CID 116605500
1-(4-butylphenyl)heptan-4-one
CID 83921783
1-phenylnonane-3,5-dione
CID 14763643
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
4-butylphenol;tungsten
CID 174758928
4-butylphenol;propanoic acid
CID 70308169
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)heptan-3-one?
The IUPAC name of 1-(4-hydroxyphenyl)heptan-3-one (CID 154262256) is 1-(4-hydroxyphenyl)heptan-3-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)heptan-3-one?
The canonical SMILES for 1-(4-hydroxyphenyl)heptan-3-one is CCCCC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)heptan-3-one?
The InChIKey is FLWUKCIXMLVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-12(14)8-5-11-6-9-13(15)10-7-11/h6-7,9-10,15H,2-5,8H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)heptan-3-one?
1-(4-hydroxyphenyl)heptan-3-one has a molecular weight of 206.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)heptan-3-one is sourced from PubChem (CID 154262256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).