1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one

C20H32O4 — CID 14551432

IUPAC1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
SMILESCCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h11,13-14,17,21,23-24H,2-10,12,15H2,1H3
InChIKeyFBBFCRNANIPCBL-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.49
Rot. Bonds13

About 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one

1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one (PubChem CID 14551432) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
PubChem CID14551432
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
SMILESCCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h11,13-14,17,21,23-24H,2-10,12,15H2,1H3
InChIKeyFBBFCRNANIPCBL-UHFFFAOYSA-N
XLogP4.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.49
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

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
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
(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
CID 11964340
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
6-hydroxypentacosan-8-one
CID 131751819

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one (CID 14551432) is 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one is CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one?
The InChIKey is FBBFCRNANIPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(24)14-16/h11,13-14,17,21,23-24H,2-10,12,15H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one?
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one has a molecular weight of 336.47 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one is sourced from PubChem (CID 14551432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).