3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione

C24H40O5 — CID 68639087

IUPAC3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C24H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)19-22-24(27)28-20(2)23(26)29-22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyQBYNKMMUGXORQL-KHPPLWFESA-N
MW408.58 g/mol
LogP5.84
Rot. Bonds17

About 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione

3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione (PubChem CID 68639087) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
PubChem CID68639087
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C24H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)19-22-24(27)28-20(2)23(26)29-22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-
InChIKeyQBYNKMMUGXORQL-KHPPLWFESA-N
XLogP5.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione 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

(E)-triacont-15-ene-8,23-dione
CID 11849500
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(E)-nonadec-12-en-9-one
CID 15584258
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
CID 101147221
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine
CID 159436861
9-oxotetradecanal
CID 13272684
(Z)-hexadec-9-enethioic S-acid
CID 121337660
pentadec-10-en-3-one
CID 175973732
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione?
The IUPAC name of 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione (CID 68639087) is 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione is CCCCCCCC/C=C\CCCCCCCC(=O)CC1OC(=O)C(C)OC1=O.
What is the InChIKey of 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione?
The InChIKey is QBYNKMMUGXORQL-KHPPLWFESA-N. The full InChI is InChI=1S/C24H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)19-22-24(27)28-20(2)23(26)29-22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-.
What are the key properties of 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione?
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione has a molecular weight of 408.58 g/mol, XLogP of 5.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione is sourced from PubChem (CID 68639087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).