(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate

C29H54O4 — CID 58356927

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate
SMILESCCCCCCCCCCC(/C=C\C(C)CCCCCC)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H54O4/c1-7-10-12-14-15-16-17-19-21-26(23-22-25(6)20-18-13-11-8-2)28(30)33-27(24(4)5)29(31)32-9-3/h22-27H,7-21H2,1-6H3/b23-22-
InChIKeyOVTLAYVBZIEDJX-FCQUAONHSA-N
MW466.75 g/mol
LogP8.43
Rot. Bonds21

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate (PubChem CID 58356927) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate
PubChem CID58356927
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate
SMILESCCCCCCCCCCC(/C=C\C(C)CCCCCC)C(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C29H54O4/c1-7-10-12-14-15-16-17-19-21-26(23-22-25(6)20-18-13-11-8-2)28(30)33-27(24(4)5)29(31)32-9-3/h22-27H,7-21H2,1-6H3/b23-22-
InChIKeyOVTLAYVBZIEDJX-FCQUAONHSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate (CID 58356927) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate is CCCCCCCCCCC(/C=C\C(C)CCCCCC)C(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate?
The InChIKey is OVTLAYVBZIEDJX-FCQUAONHSA-N. The full InChI is InChI=1S/C29H54O4/c1-7-10-12-14-15-16-17-19-21-26(23-22-25(6)20-18-13-11-8-2)28(30)33-27(24(4)5)29(31)32-9-3/h22-27H,7-21H2,1-6H3/b23-22-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate has a molecular weight of 466.75 g/mol, XLogP of 8.43, 21 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-oxobutan-2-yl) 2-[(Z)-3-methylnon-1-enyl]dodecanoate is sourced from PubChem (CID 58356927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).