ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone

C13H22O3 — CID 145053959

IUPACethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
SMILESCC.CC.COc1cc(O)cc(C(C)=O)c1
InChIInChI=1S/C9H10O3.2C2H6/c1-6(10)7-3-8(11)5-9(4-7)12-2;2*1-2/h3-5,11H,1-2H3;2*1-2H3
InChIKeyWCGHZXCBJFPJDN-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.66
Rot. Bonds2

About ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone

ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone (PubChem CID 145053959) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Nameethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
PubChem CID145053959
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
SMILESCC.CC.COc1cc(O)cc(C(C)=O)c1
InChIInChI=1S/C9H10O3.2C2H6/c1-6(10)7-3-8(11)5-9(4-7)12-2;2*1-2/h3-5,11H,1-2H3;2*1-2H3
InChIKeyWCGHZXCBJFPJDN-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
CID 58711121
3-hydroxy-5-methoxy-N-methylbenzamide
CID 59127123
1-[3-methoxy-5-(methylamino)phenyl]ethanone
CID 137398658
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
CID 70550053
1-[3-acetyl-5-(3,5-diacetylphenoxy)phenyl]ethanone;ethane
CID 142513776
3-hydroxy-5-methoxy-N,N-dipropylbenzamide
CID 101268290
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
CID 71033951
1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone
CID 144776955
3,5-dimethoxybenzoyl fluoride
CID 102051744

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone?
The IUPAC name of ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone (CID 145053959) is ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone.
What is the SMILES notation for ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone?
The canonical SMILES for ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone is CC.CC.COc1cc(O)cc(C(C)=O)c1.
What is the InChIKey of ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone?
The InChIKey is WCGHZXCBJFPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.2C2H6/c1-6(10)7-3-8(11)5-9(4-7)12-2;2*1-2/h3-5,11H,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone?
ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone has a molecular weight of 226.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone is sourced from PubChem (CID 145053959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).