(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate

C24H44O4 — CID 58096941

IUPAC(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(=O)OC)C(C)C
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)28-23(21(2)3)24(26)27-4/h12-13,21,23H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyZLCUFDAUPGQAEG-SEYXRHQNSA-N
MW396.61 g/mol
LogP6.76
Rot. Bonds18

About (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate

(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate (PubChem CID 58096941) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
PubChem CID58096941
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(=O)OC)C(C)C
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)28-23(21(2)3)24(26)27-4/h12-13,21,23H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyZLCUFDAUPGQAEG-SEYXRHQNSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.76
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'}

Analyze (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
CID 171121107
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-11-methylpentadec-9-enoate
CID 58356845
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate (CID 58096941) is (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C(=O)OC)C(C)C.
What is the InChIKey of (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is ZLCUFDAUPGQAEG-SEYXRHQNSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)28-23(21(2)3)24(26)27-4/h12-13,21,23H,5-11,14-20H2,1-4H3/b13-12-.
What are the key properties of (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate?
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 58096941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).