ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one

C14H22O3 — CID 154645810

IUPACethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
SMILESCC.CCC(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C12H16O3.C2H6/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2;1-2/h5,7-8,14H,3-4,6H2,1-2H3;1-2H3
InChIKeyQSVUVAHNPLZOEQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.34
Rot. Bonds5

About ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one

ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one (PubChem CID 154645810) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Nameethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
PubChem CID154645810
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
SMILESCC.CCC(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C12H16O3.C2H6/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2;1-2/h5,7-8,14H,3-4,6H2,1-2H3;1-2H3
InChIKeyQSVUVAHNPLZOEQ-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
CID 175936648
CID 175936648
ethane;2-methoxy-4-propylphenol
CID 144852330
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
1-(3-chloro-4-hydroxyphenyl)pentan-3-one
CID 154645816
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one?
The IUPAC name of ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one (CID 154645810) is ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one.
What is the SMILES notation for ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one?
The canonical SMILES for ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one is CC.CCC(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one?
The InChIKey is QSVUVAHNPLZOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C2H6/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2;1-2/h5,7-8,14H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one?
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one has a molecular weight of 238.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 154645810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).