(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate

C28H50O4 — CID 134605814

IUPAC(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate
SMILESCCOC(=O)C(OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)CC(C)(C)C)C(C)CC
InChIInChI=1S/C28H50O4/c1-12-22(4)23(24(29)31-13-2)32-25(30)28(10,11)20-27(8,9)18-16-14-15-17-21(3)19-26(5,6)7/h15-18,21-23H,12-14,19-20H2,1-11H3/b17-15-,18-16-
InChIKeyMGWLEAASJRZYGS-IQRFGFHNSA-N
MW450.70 g/mol
LogP7.52
Rot. Bonds13

About (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate

(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate (PubChem CID 134605814) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate
PubChem CID134605814
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate
SMILESCCOC(=O)C(OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)CC(C)(C)C)C(C)CC
InChIInChI=1S/C28H50O4/c1-12-22(4)23(24(29)31-13-2)32-25(30)28(10,11)20-27(8,9)18-16-14-15-17-21(3)19-26(5,6)7/h15-18,21-23H,12-14,19-20H2,1-11H3/b17-15-,18-16-
InChIKeyMGWLEAASJRZYGS-IQRFGFHNSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate
CID 162650991
(1r,3r)-[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (r)-2-acetoxy-3-methylbutanoate
CID 123232070
Chrysanthemyl 2-acetoxy-3-methylbutanoate
CID 45112181
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 11042779
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 10988323
2-[2-[2-(Cyclohex-3-ene-1-carbonyloxy)propoxy]propoxy]propyl cyclohex-3-ene-1-carboxylate
CID 21251774
ethyl (5Z,8Z,11Z,14Z,17Z)-2-methoxyicosa-5,8,11,14,17-pentaenoate
CID 25122278
ethyl (5Z,8Z,11Z,14Z,17Z)-2-ethoxyicosa-5,8,11,14,17-pentaenoate
CID 25122279
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate
CID 58052201
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 58096738
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58096749
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (3Z,6Z,9Z,12Z,15Z)-nonadeca-3,6,9,12,15-pentaenoate
CID 58096829

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate (CID 134605814) is (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate is CCOC(=O)C(OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)CC(C)(C)C)C(C)CC.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate?
The InChIKey is MGWLEAASJRZYGS-IQRFGFHNSA-N. The full InChI is InChI=1S/C28H50O4/c1-12-22(4)23(24(29)31-13-2)32-25(30)28(10,11)20-27(8,9)18-16-14-15-17-21(3)19-26(5,6)7/h15-18,21-23H,12-14,19-20H2,1-11H3/b17-15-,18-16-.
What are the key properties of (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate?
(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate has a molecular weight of 450.70 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate is sourced from PubChem (CID 134605814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).