[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate

C31H44O4 — CID 134238195

IUPAC[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H44O4/c1-21(2)12-10-14-23(5)16-18-28-25(7)20-30(34-26(8)32)29(31(28)35-27(9)33)19-17-24(6)15-11-13-22(3)4/h12-13,16-17,20H,10-11,14-15,18-19H2,1-9H3/b23-16+,24-17+
InChIKeyKEMRQPUIGNZRPV-WPHIWBHXSA-N
MW480.69 g/mol
LogP8.32
Rot. Bonds12

About [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate

[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate (PubChem CID 134238195) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
PubChem CID134238195
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H44O4/c1-21(2)12-10-14-23(5)16-18-28-25(7)20-30(34-26(8)32)29(31(28)35-27(9)33)19-17-24(6)15-11-13-22(3)4/h12-13,16-17,20H,10-11,14-15,18-19H2,1-9H3/b23-16+,24-17+
InChIKeyKEMRQPUIGNZRPV-WPHIWBHXSA-N
XLogP8.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.32
H-Bond Donors ≤ 50
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

[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methylphenyl] acetate
CID 142960819
ethane;[4-pent-1-en-2-yl-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
CID 143843457
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
CID 53355126
[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
CID 134474900
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate?
The IUPAC name of [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate (CID 134238195) is [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate?
The canonical SMILES for [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate is CC(=O)Oc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate?
The InChIKey is KEMRQPUIGNZRPV-WPHIWBHXSA-N. The full InChI is InChI=1S/C31H44O4/c1-21(2)12-10-14-23(5)16-18-28-25(7)20-30(34-26(8)32)29(31(28)35-27(9)33)19-17-24(6)15-11-13-22(3)4/h12-13,16-17,20H,10-11,14-15,18-19H2,1-9H3/b23-16+,24-17+.
What are the key properties of [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate?
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate has a molecular weight of 480.69 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate is sourced from PubChem (CID 134238195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).