4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol

C33H56O4 — CID 141280976

IUPAC4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(34)26-25-29-27-31(36-2)33(35)32(28-29)37-3/h11-12,25-28,30,34-35H,4-10,13-24H2,1-3H3/b12-11-,26-25+
InChIKeyQMARVMBRYOWGIT-XHWHMXPTSA-N
MW516.81 g/mol
LogP9.77
Rot. Bonds24

About 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol

4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol (PubChem CID 141280976) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
PubChem CID141280976
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)/C=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C33H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(34)26-25-29-27-31(36-2)33(35)32(28-29)37-3/h11-12,25-28,30,34-35H,4-10,13-24H2,1-3H3/b12-11-,26-25+
InChIKeyQMARVMBRYOWGIT-XHWHMXPTSA-N
XLogP9.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] (Z)-docos-13-enoate
CID 172560348
icosa-7,15-diene-6,9-diol
CID 57175111
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963
henicos-7-en-6-ol
CID 91409967
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
(E)-1-[3,4-bis(phenylmethoxy)phenyl]non-1-en-3-ol
CID 13392879
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
(E)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-en-5-one
CID 11462190
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
5-tridec-1-enylbenzene-1,3-diol
CID 71328262

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol (CID 141280976) is 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol is CCCCCCCC/C=C\CCCCCCCCCCCCC(O)/C=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol?
The InChIKey is QMARVMBRYOWGIT-XHWHMXPTSA-N. The full InChI is InChI=1S/C33H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(34)26-25-29-27-31(36-2)33(35)32(28-29)37-3/h11-12,25-28,30,34-35H,4-10,13-24H2,1-3H3/b12-11-,26-25+.
What are the key properties of 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol?
4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol has a molecular weight of 516.81 g/mol, XLogP of 9.77, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,16Z)-3-hydroxypentacosa-1,16-dienyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 141280976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).