[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate

C23H32O4 — CID 162881002

IUPAC[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
SMILESCC(=O)Oc1cc(O)c(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1
InChIInChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-21(27-19(5)24)15-22(25)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3
InChIKeyXDVXOTFLACDBRS-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.98
Rot. Bonds9

About [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate

[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate (PubChem CID 162881002) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
PubChem CID162881002
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
SMILESCC(=O)Oc1cc(O)c(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1
InChIInChI=1S/C23H32O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-14-21(27-19(5)24)15-22(25)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3
InChIKeyXDVXOTFLACDBRS-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
3-[(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]-4,5-dihydroxybenzoic acid
CID 25010746
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
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
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The IUPAC name of [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate (CID 162881002) is [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate.
What is the SMILES notation for [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The canonical SMILES for [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate is CC(=O)Oc1cc(O)c(O)c(CC=C(C)CCC=C(C)CCC=C(C)C)c1.
What is the InChIKey of [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
The InChIKey is XDVXOTFLACDBRS-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(27-19(5)24)15-22(25)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3.
What are the key properties of [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate?
[3,4-dihydroxy-5-(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 [3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate is sourced from PubChem (CID 162881002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).