N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide

C23H33NO4 — CID 139822341

IUPACN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCOC1(OC)C=CC(=O)C=C1NC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H33NO4/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-22(26)24-21-16-20(25)13-14-23(21,27-5)28-6/h9,11,13-16H,7-8,10,12H2,1-6H3,(H,24,26)
InChIKeyYFOQVDXCTYDQPK-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.53
Rot. Bonds10

About N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide

N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 139822341) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound NameN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID139822341
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC NameN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCOC1(OC)C=CC(=O)C=C1NC(=O)C=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C23H33NO4/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-22(26)24-21-16-20(25)13-14-23(21,27-5)28-6/h9,11,13-16H,7-8,10,12H2,1-6H3,(H,24,26)
InChIKeyYFOQVDXCTYDQPK-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 139822341) is N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide is COC1(OC)C=CC(=O)C=C1NC(=O)C=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is YFOQVDXCTYDQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-22(26)24-21-16-20(25)13-14-23(21,27-5)28-6/h9,11,13-16H,7-8,10,12H2,1-6H3,(H,24,26).
What are the key properties of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide?
N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 387.52 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 139822341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).