[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate

C28H32O4 — CID 142960819

IUPAC[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(C)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H32O4/c1-19(2)7-6-8-20(3)9-16-25-21(4)10-17-26(28(25)32-22(5)29)27(31)18-13-23-11-14-24(30)15-12-23/h7,9-15,17-18,30H,6,8,16H2,1-5H3/b18-13+,20-9+
InChIKeyJKGQBGKFTLSSKA-ABVNMXPUSA-N
MW432.56 g/mol
LogP6.76
Rot. Bonds9

About [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate

[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate (PubChem CID 142960819) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
PubChem CID142960819
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(C)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H32O4/c1-19(2)7-6-8-20(3)9-16-25-21(4)10-17-26(28(25)32-22(5)29)27(31)18-13-23-11-14-24(30)15-12-23/h7,9-15,17-18,30H,6,8,16H2,1-5H3/b18-13+,20-9+
InChIKeyJKGQBGKFTLSSKA-ABVNMXPUSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118730771
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 164940293
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 14163455
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
(E)-1-[2,4-dihydroxy-3-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398171

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate?
The IUPAC name of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate (CID 142960819) is [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate.
What is the SMILES notation for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate?
The canonical SMILES for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate is CC(=O)Oc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(C)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate?
The InChIKey is JKGQBGKFTLSSKA-ABVNMXPUSA-N. The full InChI is InChI=1S/C28H32O4/c1-19(2)7-6-8-20(3)9-16-25-21(4)10-17-26(28(25)32-22(5)29)27(31)18-13-23-11-14-24(30)15-12-23/h7,9-15,17-18,30H,6,8,16H2,1-5H3/b18-13+,20-9+.
What are the key properties of [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate?
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate has a molecular weight of 432.56 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate is sourced from PubChem (CID 142960819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).