[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate

C29H42O5 — CID 11733391

IUPAC[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate
SMILESCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C29H42O5/c1-20(11-8-13-21(2)15-10-18-33-25(6)30)12-9-14-22(3)16-17-27-19-28(32)23(4)24(5)29(27)34-26(7)31/h12-13,16,19,32H,8-11,14-15,17-18H2,1-7H3/b20-12+,21-13+,22-16+
InChIKeyXGJGLOCIAJNOGB-GDFIKGLMSA-N
MW470.65 g/mol
LogP7.22
Rot. Bonds13

About [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate

[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate (PubChem CID 11733391) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate.

Molecular Properties

Compound Name[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate
PubChem CID11733391
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate
SMILESCC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1OC(C)=O
InChIInChI=1S/C29H42O5/c1-20(11-8-13-21(2)15-10-18-33-25(6)30)12-9-14-22(3)16-17-27-19-28(32)23(4)24(5)29(27)34-26(7)31/h12-13,16,19,32H,8-11,14-15,17-18H2,1-7H3/b20-12+,21-13+,22-16+
InChIKeyXGJGLOCIAJNOGB-GDFIKGLMSA-N
XLogP7.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
[4-acetyloxy-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22-hexaenyl]-2-methylnaphthalen-1-yl] acetate
CID 135190881
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[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
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-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate?
The IUPAC name of [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate (CID 11733391) is [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate.
What is the SMILES notation for [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate?
The canonical SMILES for [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate is CC(=O)OCCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1OC(C)=O.
What is the InChIKey of [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate?
The InChIKey is XGJGLOCIAJNOGB-GDFIKGLMSA-N. The full InChI is InChI=1S/C29H42O5/c1-20(11-8-13-21(2)15-10-18-33-25(6)30)12-9-14-22(3)16-17-27-19-28(32)23(4)24(5)29(27)34-26(7)31/h12-13,16,19,32H,8-11,14-15,17-18H2,1-7H3/b20-12+,21-13+,22-16+.
What are the key properties of [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate?
[(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate has a molecular weight of 470.65 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-14-(2-acetyloxy-5-hydroxy-3,4-dimethylphenyl)-4,8,12-trimethyltetradeca-4,8,12-trienyl] acetate is sourced from PubChem (CID 11733391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).