[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate

C18H24O2 — CID 57454428

IUPAC[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24O2/c1-14(2)6-5-7-15(3)8-9-17-10-12-18(13-11-17)20-16(4)19/h6,8,10-13H,5,7,9H2,1-4H3/b15-8+
InChIKeyFWFMKGDEELTBOU-OVCLIPMQSA-N
MW272.39 g/mol
LogP4.85
Rot. Bonds6

About [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate (PubChem CID 57454428) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
PubChem CID57454428
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24O2/c1-14(2)6-5-7-15(3)8-9-17-10-12-18(13-11-17)20-16(4)19/h6,8,10-13H,5,7,9H2,1-4H3/b15-8+
InChIKeyFWFMKGDEELTBOU-OVCLIPMQSA-N
XLogP4.85
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 ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[3-acetyloxy-2,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylphenyl] acetate
CID 134238195
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821

Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate?
The IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate (CID 57454428) is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate.
What is the SMILES notation for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate?
The canonical SMILES for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate is CC(=O)Oc1ccc(C/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate?
The InChIKey is FWFMKGDEELTBOU-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H24O2/c1-14(2)6-5-7-15(3)8-9-17-10-12-18(13-11-17)20-16(4)19/h6,8,10-13H,5,7,9H2,1-4H3/b15-8+.
What are the key properties of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate?
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate has a molecular weight of 272.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate is sourced from PubChem (CID 57454428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).