(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate

C18H24O2 — CID 170275320

IUPAC(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C18H24O2/c1-14(2)6-5-7-16(4)12-18(19)20-13-17-10-8-15(3)9-11-17/h6,8-12H,5,7,13H2,1-4H3/b16-12+
InChIKeyLFBANEIAANQFOG-FOWTUZBSSA-N
MW272.39 g/mol
LogP4.73
Rot. Bonds6

About (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate

(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 170275320) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID170275320
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C18H24O2/c1-14(2)6-5-7-16(4)12-18(19)20-13-17-10-8-15(3)9-11-17/h6,8-12H,5,7,13H2,1-4H3/b16-12+
InChIKeyLFBANEIAANQFOG-FOWTUZBSSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275325
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275266
[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 135373343
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 137492210
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 170275320) is (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)OCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is LFBANEIAANQFOG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H24O2/c1-14(2)6-5-7-16(4)12-18(19)20-13-17-10-8-15(3)9-11-17/h6,8-12H,5,7,13H2,1-4H3/b16-12+.
What are the key properties of (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 272.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 170275320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).