(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate

C27H48O4 — CID 126626011

IUPAC(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate
SMILESCCOC(=O)C(CC)OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H48O4/c1-12-21(22(28)30-13-2)31-23(29)27(10,11)20-26(8,9)18-16-14-15-17-25(6,7)19-24(3,4)5/h15-18,21H,12-14,19-20H2,1-11H3/b17-15-,18-16-
InChIKeyKAAKMOQIUQJIAM-IQRFGFHNSA-N
MW436.68 g/mol
LogP7.28
Rot. Bonds12

About (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate

(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate (PubChem CID 126626011) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate
PubChem CID126626011
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate
SMILESCCOC(=O)C(CC)OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H48O4/c1-12-21(22(28)30-13-2)31-23(29)27(10,11)20-26(8,9)18-16-14-15-17-25(6,7)19-24(3,4)5/h15-18,21H,12-14,19-20H2,1-11H3/b17-15-,18-16-
InChIKeyKAAKMOQIUQJIAM-IQRFGFHNSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate?
The IUPAC name of (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate (CID 126626011) is (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate.
What is the SMILES notation for (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate?
The canonical SMILES for (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate is CCOC(=O)C(CC)OC(=O)C(C)(C)CC(C)(C)/C=C\C/C=C\C(C)(C)CC(C)(C)C.
What is the InChIKey of (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate?
The InChIKey is KAAKMOQIUQJIAM-IQRFGFHNSA-N. The full InChI is InChI=1S/C27H48O4/c1-12-21(22(28)30-13-2)31-23(29)27(10,11)20-26(8,9)18-16-14-15-17-25(6,7)19-24(3,4)5/h15-18,21H,12-14,19-20H2,1-11H3/b17-15-,18-16-.
What are the key properties of (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate?
(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate has a molecular weight of 436.68 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate is sourced from PubChem (CID 126626011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).