1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione

C23H36O4 — CID 70011892

IUPAC1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
SMILESCCC(=O)CCCCCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H36O4/c1-3-20(24)12-10-8-6-4-5-7-9-11-13-21(25)16-14-19-15-17-22(26)23(18-19)27-2/h15,17-18,26H,3-14,16H2,1-2H3
InChIKeyIPKDSAWIGBSNPY-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.78
Rot. Bonds16

About 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione (PubChem CID 70011892) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
PubChem CID70011892
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
SMILESCCC(=O)CCCCCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H36O4/c1-3-20(24)12-10-8-6-4-5-7-9-11-13-21(25)16-14-19-15-17-22(26)23(18-19)27-2/h15,17-18,26H,3-14,16H2,1-2H3
InChIKeyIPKDSAWIGBSNPY-UHFFFAOYSA-N
XLogP5.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
(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
CID 175936648
CID 175936648
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
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
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
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione (CID 70011892) is 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione is CCC(=O)CCCCCCCCCCC(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione?
The InChIKey is IPKDSAWIGBSNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-20(24)12-10-8-6-4-5-7-9-11-13-21(25)16-14-19-15-17-22(26)23(18-19)27-2/h15,17-18,26H,3-14,16H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione?
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione has a molecular weight of 376.54 g/mol, XLogP of 5.78, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione is sourced from PubChem (CID 70011892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).