5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione

C26H44O3 — CID 15211975

IUPAC5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C26H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-26(2,3)21-24(25)29/h11-12,25H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyOJOKGGKXUAEUDL-QXMHVHEDSA-N
MW404.64 g/mol
LogP7.17
Rot. Bonds16

About 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione (PubChem CID 15211975) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione
PubChem CID15211975
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C26H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-26(2,3)21-24(25)29/h11-12,25H,4-10,13-21H2,1-3H3/b12-11-
InChIKeyOJOKGGKXUAEUDL-QXMHVHEDSA-N
XLogP7.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(11R)-2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undec-8-ene-1,3,5-trione
CID 101894895
5-Methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73808498
2,2,4,4-Tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione
CID 127029708
Garcinielliptone N
CID 11256046
(2R,4S,6R)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
CID 145990403
2-Oleoyl-1,3-cyclohexanedione
CID 13964262
2-Octadec-9-enoylcyclohexane-1,3-dione
CID 54397682
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-5-ethylcyclohexane-1,3-dione
CID 44379638
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-5-propan-2-ylcyclohexane-1,3-dione
CID 44379978
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-5-methylcyclohexane-1,3-dione
CID 44380038
(1S,5R,7R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102465569
(2S,4S,6R)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
CID 145981152

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione (CID 15211975) is 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione?
The InChIKey is OJOKGGKXUAEUDL-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-26(2,3)21-24(25)29/h11-12,25H,4-10,13-21H2,1-3H3/b12-11-.
What are the key properties of 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione has a molecular weight of 404.64 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(Z)-octadec-9-enoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 15211975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).