2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid

C19H28O5 — CID 71109558

IUPAC2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
SMILESCCCCC(CCCC(=O)CCc1ccc(O)c(CO)c1)C(=O)O
InChIInChI=1S/C19H28O5/c1-2-3-5-15(19(23)24)6-4-7-17(21)10-8-14-9-11-18(22)16(12-14)13-20/h9,11-12,15,20,22H,2-8,10,13H2,1H3,(H,23,24)
InChIKeyLFQLEZKMCLPEGK-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.45
Rot. Bonds12

About 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid

2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid (PubChem CID 71109558) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid.

Molecular Properties

Compound Name2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
PubChem CID71109558
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
SMILESCCCCC(CCCC(=O)CCc1ccc(O)c(CO)c1)C(=O)O
InChIInChI=1S/C19H28O5/c1-2-3-5-15(19(23)24)6-4-7-17(21)10-8-14-9-11-18(22)16(12-14)13-20/h9,11-12,15,20,22H,2-8,10,13H2,1H3,(H,23,24)
InChIKeyLFQLEZKMCLPEGK-UHFFFAOYSA-N
XLogP3.45
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
CID 58559668
6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
CID 58252619
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
2-butyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]heptane-1,3,5-triol
CID 71109870
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
2-ethyl-4-heptylphenol
CID 58289223
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
CID 87702087
CID 87702087
3-(3-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 131978412

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid?
The IUPAC name of 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid (CID 71109558) is 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid.
What is the SMILES notation for 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid?
The canonical SMILES for 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid is CCCCC(CCCC(=O)CCc1ccc(O)c(CO)c1)C(=O)O.
What is the InChIKey of 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid?
The InChIKey is LFQLEZKMCLPEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-2-3-5-15(19(23)24)6-4-7-17(21)10-8-14-9-11-18(22)16(12-14)13-20/h9,11-12,15,20,22H,2-8,10,13H2,1H3,(H,23,24).
What are the key properties of 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid?
2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid has a molecular weight of 336.43 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid is sourced from PubChem (CID 71109558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).