4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one

C22H34O7 — CID 158773669

IUPAC4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one
SMILESC.C.CCCC(=O)c1ccc(O)c(O)c1O.CCCCc1ccc(O)c(O)c1O
InChIInChI=1S/C10H12O4.C10H14O3.2CH4/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13;1-2-3-4-7-5-6-8(11)10(13)9(7)12;;/h4-5,12-14H,2-3H2,1H3;5-6,11-13H,2-4H2,1H3;2*1H4
InChIKeyIQEUYYKFCMPTIF-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.20
Rot. Bonds6

About 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one

4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one (PubChem CID 158773669) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one
PubChem CID158773669
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one
SMILESC.C.CCCC(=O)c1ccc(O)c(O)c1O.CCCCc1ccc(O)c(O)c1O
InChIInChI=1S/C10H12O4.C10H14O3.2CH4/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13;1-2-3-4-7-5-6-8(11)10(13)9(7)12;;/h4-5,12-14H,2-3H2,1H3;5-6,11-13H,2-4H2,1H3;2*1H4
InChIKeyIQEUYYKFCMPTIF-UHFFFAOYSA-N
XLogP5.20
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500410.51
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
N-(4-butanoyl-3-hydroxyphenyl)acetamide;N-(4-butyl-3-hydroxyphenyl)acetamide
CID 67641008
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
N'-(4-butanoyl-3-hydroxyphenyl)-N-(4-butyl-3-hydroxyphenyl)butanediamide
CID 67641010
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
1-(2-octadecylphenyl)butan-1-one
CID 174561443
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
3-butyl-2-hydroxybenzoic acid
CID 18681512
2-(4-acetyl-2-butylphenyl)-1-(4-hydroxy-2-methylphenyl)ethanone
CID 144809292
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125

Frequently Asked Questions

What is the IUPAC name of 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one?
The IUPAC name of 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one (CID 158773669) is 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one.
What is the SMILES notation for 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one?
The canonical SMILES for 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one is C.C.CCCC(=O)c1ccc(O)c(O)c1O.CCCCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one?
The InChIKey is IQEUYYKFCMPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C10H14O3.2CH4/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13;1-2-3-4-7-5-6-8(11)10(13)9(7)12;;/h4-5,12-14H,2-3H2,1H3;5-6,11-13H,2-4H2,1H3;2*1H4.
What are the key properties of 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one?
4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylbenzene-1,2,3-triol;methane;1-(2,3,4-trihydroxyphenyl)butan-1-one is sourced from PubChem (CID 158773669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).