5-(2-hydroxy-3-methoxyphenyl)heptan-2-one

C14H20O3 — CID 83930594

IUPAC5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cccc(OC)c1O
InChIInChI=1S/C14H20O3/c1-4-11(9-8-10(2)15)12-6-5-7-13(17-3)14(12)16/h5-7,11,16H,4,8-9H2,1-3H3
InChIKeyUYHYWGSBZQHNMG-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.26
Rot. Bonds6

About 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one

5-(2-hydroxy-3-methoxyphenyl)heptan-2-one (PubChem CID 83930594) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
PubChem CID83930594
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cccc(OC)c1O
InChIInChI=1S/C14H20O3/c1-4-11(9-8-10(2)15)12-6-5-7-13(17-3)14(12)16/h5-7,11,16H,4,8-9H2,1-3H3
InChIKeyUYHYWGSBZQHNMG-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-ethyl-2-methoxyphenyl)heptan-2-one
CID 83942671
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
2-[1-(2-hydroxy-3-methoxyphenyl)dodecyl]-6-methoxyphenol
CID 167458062
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
2-(2-amino-1-hydroxyethyl)-6-methoxyphenol
CID 16768128
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one?
The IUPAC name of 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one (CID 83930594) is 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one.
What is the SMILES notation for 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one?
The canonical SMILES for 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one is CCC(CCC(C)=O)c1cccc(OC)c1O.
What is the InChIKey of 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one?
The InChIKey is UYHYWGSBZQHNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-11(9-8-10(2)15)12-6-5-7-13(17-3)14(12)16/h5-7,11,16H,4,8-9H2,1-3H3.
What are the key properties of 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one?
5-(2-hydroxy-3-methoxyphenyl)heptan-2-one has a molecular weight of 236.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methoxyphenyl)heptan-2-one is sourced from PubChem (CID 83930594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).