1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

C27H38O3 — CID 162848992

IUPAC1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-25(28)16-22(5)13-14-24-18-26(29)17-23(6)27(24)30/h9,11,13,15,17-18,29-30H,7-8,10,12,14,16H2,1-6H3
InChIKeyNESKDGGRNAMQOK-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.27
Rot. Bonds11

About 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (PubChem CID 162848992) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
PubChem CID162848992
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O
InChIInChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-25(28)16-22(5)13-14-24-18-26(29)17-23(6)27(24)30/h9,11,13,15,17-18,29-30H,7-8,10,12,14,16H2,1-6H3
InChIKeyNESKDGGRNAMQOK-UHFFFAOYSA-N
XLogP7.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 10093983
(2E,6E,10E,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
CID 591112
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049
1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
CID 163115244
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
CID 163021208
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?
The IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (CID 162848992) is 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one.
What is the SMILES notation for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?
The canonical SMILES for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one is CC(C)=CCCC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O.
What is the InChIKey of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?
The InChIKey is NESKDGGRNAMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-25(28)16-22(5)13-14-24-18-26(29)17-23(6)27(24)30/h9,11,13,15,17-18,29-30H,7-8,10,12,14,16H2,1-6H3.
What are the key properties of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one has a molecular weight of 410.60 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one is sourced from PubChem (CID 162848992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).