(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide

C14H17NO4 — CID 10491781

IUPAC(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C14H17NO4/c1-4-5-6-7-13(17)15-12-10-11(16)8-9-14(12,18-2)19-3/h4-10H,1-3H3,(H,15,17)/b5-4+,7-6+
InChIKeySEMYIMKTFBYJRD-YTXTXJHMSA-N
MW263.29 g/mol
LogP1.25
Rot. Bonds5

About (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide

(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide (PubChem CID 10491781) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide
PubChem CID10491781
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1=CC(=O)C=CC1(OC)OC
InChIInChI=1S/C14H17NO4/c1-4-5-6-7-13(17)15-12-10-11(16)8-9-14(12,18-2)19-3/h4-10H,1-3H3,(H,15,17)/b5-4+,7-6+
InChIKeySEMYIMKTFBYJRD-YTXTXJHMSA-N
XLogP1.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide (CID 10491781) is (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide is C/C=C/C=C/C(=O)NC1=CC(=O)C=CC1(OC)OC.
What is the InChIKey of (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide?
The InChIKey is SEMYIMKTFBYJRD-YTXTXJHMSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-5-6-7-13(17)15-12-10-11(16)8-9-14(12,18-2)19-3/h4-10H,1-3H3,(H,15,17)/b5-4+,7-6+.
What are the key properties of (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide?
(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide has a molecular weight of 263.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide is sourced from PubChem (CID 10491781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).