[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium

C19H33O4+ — CID 143193328

IUPAC[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
SMILESCCCCCCCC([OH2+])CC(O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/p+1
InChIKeyRLBBNYBPCMIQMG-UHFFFAOYSA-O
MW325.47 g/mol
LogP3.54
Rot. Bonds12

About [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium

[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium (PubChem CID 143193328) has the molecular formula C19H33O4+ and a molecular weight of 325.47 g/mol. Its IUPAC name is [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium.

Molecular Properties

Compound Name[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
PubChem CID143193328
Molecular FormulaC19H33O4+
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Name[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
SMILESCCCCCCCC([OH2+])CC(O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/p+1
InChIKeyRLBBNYBPCMIQMG-UHFFFAOYSA-O
XLogP3.54
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
4-[(5R)-5-hydroxy-3-pyrrolidin-1-yldodecyl]-2-methoxyphenol
CID 71103181
4-[3-(3-hydroxydodecoxy)propyl]-2-methoxyphenol
CID 137432163
(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
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
CID 137432150

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium?
The IUPAC name of [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium (CID 143193328) is [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium.
What is the SMILES notation for [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium?
The canonical SMILES for [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium is CCCCCCCC([OH2+])CC(O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium?
The InChIKey is RLBBNYBPCMIQMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/p+1.
What are the key properties of [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium?
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium has a molecular weight of 325.47 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium is sourced from PubChem (CID 143193328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).