(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal

C16H20O3 — CID 11747343

IUPAC(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
SMILESC/C(C=O)=C\CC/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C16H20O3/c1-12(4-3-5-13(2)11-17)6-7-14-10-15(18)8-9-16(14)19/h5-6,8-11,18-19H,3-4,7H2,1-2H3/b12-6+,13-5+
InChIKeySMWFREPIBWIJGX-YKNDAMCPSA-N
MW260.33 g/mol
LogP3.51
Rot. Bonds6

About (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal

(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal (PubChem CID 11747343) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
PubChem CID11747343
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
SMILESC/C(C=O)=C\CC/C(C)=C/Cc1cc(O)ccc1O
InChIInChI=1S/C16H20O3/c1-12(4-3-5-13(2)11-17)6-7-14-10-15(18)8-9-16(14)19/h5-6,8-11,18-19H,3-4,7H2,1-2H3/b12-6+,13-5+
InChIKeySMWFREPIBWIJGX-YKNDAMCPSA-N
XLogP3.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
2-[(E)-5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-2-enyl]benzene-1,4-diol
CID 5467409
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 162877175
(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal?
The IUPAC name of (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal (CID 11747343) is (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal.
What is the SMILES notation for (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal?
The canonical SMILES for (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal is C/C(C=O)=C\CC/C(C)=C/Cc1cc(O)ccc1O.
What is the InChIKey of (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal?
The InChIKey is SMWFREPIBWIJGX-YKNDAMCPSA-N. The full InChI is InChI=1S/C16H20O3/c1-12(4-3-5-13(2)11-17)6-7-14-10-15(18)8-9-16(14)19/h5-6,8-11,18-19H,3-4,7H2,1-2H3/b12-6+,13-5+.
What are the key properties of (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal?
(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal has a molecular weight of 260.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal is sourced from PubChem (CID 11747343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).