[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate

C23H32O4 — CID 163066717

IUPAC[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
SMILESCC(=O)Oc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-21(25)15-22(26)23(20)27-19(5)24/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3
InChIKeyZUHZDCFUDNTXNH-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.98
Rot. Bonds9

About [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate

[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate (PubChem CID 163066717) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate.

Molecular Properties

Compound Name[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
PubChem CID163066717
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
SMILESCC(=O)Oc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-21(25)15-22(26)23(20)27-19(5)24/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3
InChIKeyZUHZDCFUDNTXNH-UHFFFAOYSA-N
XLogP5.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
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
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
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate
CID 11733391
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
[5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
CID 88932307

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The IUPAC name of [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate (CID 163066717) is [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate.
What is the SMILES notation for [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The canonical SMILES for [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate is CC(=O)Oc1c(O)cc(O)cc1CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The InChIKey is ZUHZDCFUDNTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-21(25)15-22(26)23(20)27-19(5)24/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3.
What are the key properties of [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate has a molecular weight of 372.51 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate is sourced from PubChem (CID 163066717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).