1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one

C20H32O4 — CID 58626423

IUPAC1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(C(C)C)c(O)c(O)c1O
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-17(21)16-13-15(14(2)3)18(22)20(24)19(16)23/h13-14,22-24H,4-12H2,1-3H3
InChIKeyXFZIWZWSQQWKIX-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.64
Rot. Bonds11

About 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one

1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one (PubChem CID 58626423) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one.

Molecular Properties

Compound Name1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
PubChem CID58626423
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(C(C)C)c(O)c(O)c1O
InChIInChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-17(21)16-13-15(14(2)3)18(22)20(24)19(16)23/h13-14,22-24H,4-12H2,1-3H3
InChIKeyXFZIWZWSQQWKIX-UHFFFAOYSA-N
XLogP5.64
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one?
The IUPAC name of 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one (CID 58626423) is 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one.
What is the SMILES notation for 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one?
The canonical SMILES for 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one is CCCCCCCCCCC(=O)c1cc(C(C)C)c(O)c(O)c1O.
What is the InChIKey of 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one?
The InChIKey is XFZIWZWSQQWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-17(21)16-13-15(14(2)3)18(22)20(24)19(16)23/h13-14,22-24H,4-12H2,1-3H3.
What are the key properties of 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one?
1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one has a molecular weight of 336.47 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one is sourced from PubChem (CID 58626423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).