3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate

C18H22O3 — CID 140658272

IUPAC3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
SMILESCC(C)=CCCC(C)=CCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3
InChIKeyULKRWXKBORSJBF-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.11
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate

3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate (PubChem CID 140658272) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
PubChem CID140658272
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
SMILESCC(C)=CCCC(C)=CCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3
InChIKeyULKRWXKBORSJBF-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
CID 154720217
[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
CID 140987342
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate (CID 140658272) is 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate is CC(C)=CCCC(C)=CCOC(=O)C(=O)c1ccccc1.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate?
The InChIKey is ULKRWXKBORSJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-14(2)8-7-9-15(3)12-13-21-18(20)17(19)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate?
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate has a molecular weight of 286.37 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate is sourced from PubChem (CID 140658272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).