[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate

C34H54O6 — CID 173348378

IUPAC[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OCC(C)=CCCC(C)=CCCC(C)=CCOC(OC(C)=O)C(C)=CCCC(C)=CCCC(C)=CCO
InChIInChI=1S/C34H54O6/c1-26(15-11-19-30(5)25-39-32(7)36)14-10-17-29(4)22-24-38-34(40-33(8)37)31(6)20-12-18-27(2)13-9-16-28(3)21-23-35/h13-14,19-22,34-35H,9-12,15-18,23-25H2,1-8H3
InChIKeyYWGYOSLOFRKYJG-UHFFFAOYSA-N
MW558.80 g/mol
LogP8.25
Rot. Bonds20

About [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate

[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate (PubChem CID 173348378) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
PubChem CID173348378
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OCC(C)=CCCC(C)=CCCC(C)=CCOC(OC(C)=O)C(C)=CCCC(C)=CCCC(C)=CCO
InChIInChI=1S/C34H54O6/c1-26(15-11-19-30(5)25-39-32(7)36)14-10-17-29(4)22-24-38-34(40-33(8)37)31(6)20-12-18-27(2)13-9-16-28(3)21-23-35/h13-14,19-22,34-35H,9-12,15-18,23-25H2,1-8H3
InChIKeyYWGYOSLOFRKYJG-UHFFFAOYSA-N
XLogP8.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] 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

[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(2E,6E,10E,14E)-16-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 101334323
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
(2E,6E)-3,7-dimethyl-8-prop-2-enoxyocta-2,6-dien-1-ol
CID 164608860
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl] acetate
CID 156682914
1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid
CID 162815713
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207

Frequently Asked Questions

What is the IUPAC name of [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate?
The IUPAC name of [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate (CID 173348378) is [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate?
The canonical SMILES for [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate is CC(=O)OCC(C)=CCCC(C)=CCCC(C)=CCOC(OC(C)=O)C(C)=CCCC(C)=CCCC(C)=CCO.
What is the InChIKey of [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate?
The InChIKey is YWGYOSLOFRKYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O6/c1-26(15-11-19-30(5)25-39-32(7)36)14-10-17-29(4)22-24-38-34(40-33(8)37)31(6)20-12-18-27(2)13-9-16-28(3)21-23-35/h13-14,19-22,34-35H,9-12,15-18,23-25H2,1-8H3.
What are the key properties of [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate?
[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate has a molecular weight of 558.80 g/mol, XLogP of 8.25, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 173348378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).