methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate

C28H44O5 — CID 25159231

IUPACmethyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C28H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h9-10,12-13,24-25H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyKVNXMIRJUHMFGK-UTJQPWESSA-N
MW460.66 g/mol
LogP6.34
Rot. Bonds16

About methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate

methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 25159231) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate
PubChem CID25159231
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C28H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h9-10,12-13,24-25H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-
InChIKeyKVNXMIRJUHMFGK-UTJQPWESSA-N
XLogP6.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate (CID 25159231) is methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O.
What is the InChIKey of methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is KVNXMIRJUHMFGK-UTJQPWESSA-N. The full InChI is InChI=1S/C28H44O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29)24-23(30)21-28(2,3)25(26(24)31)27(32)33-4/h9-10,12-13,24-25H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-.
What are the key properties of methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate?
methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 460.66 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-[(9Z,12Z)-octadeca-9,12-dienoyl]-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 25159231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).