N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide

C12H19NO5 — CID 11777218

IUPACN-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide
SMILESCOC1(OC)C=CC(OC)(OC)C(NC(C)=O)=C1
InChIInChI=1S/C12H19NO5/c1-9(14)13-10-8-11(15-2,16-3)6-7-12(10,17-4)18-5/h6-8H,1-5H3,(H,13,14)
InChIKeyTVBGPXBRXZZYBZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.55
Rot. Bonds5

About N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide

N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide (PubChem CID 11777218) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide
PubChem CID11777218
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC NameN-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide
SMILESCOC1(OC)C=CC(OC)(OC)C(NC(C)=O)=C1
InChIInChI=1S/C12H19NO5/c1-9(14)13-10-8-11(15-2,16-3)6-7-12(10,17-4)18-5/h6-8H,1-5H3,(H,13,14)
InChIKeyTVBGPXBRXZZYBZ-UHFFFAOYSA-N
XLogP0.55
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide?
The IUPAC name of N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide (CID 11777218) is N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide?
The canonical SMILES for N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide is COC1(OC)C=CC(OC)(OC)C(NC(C)=O)=C1.
What is the InChIKey of N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide?
The InChIKey is TVBGPXBRXZZYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-9(14)13-10-8-11(15-2,16-3)6-7-12(10,17-4)18-5/h6-8H,1-5H3,(H,13,14).
What are the key properties of N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide?
N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide has a molecular weight of 257.29 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide is sourced from PubChem (CID 11777218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).