3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide

C27H45NO3 — CID 87104706

IUPAC3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C=C(OC)C=CC1=C=O
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(30)26-22-25(31-2)20-19-24(26)23-29/h19-20,22,26H,3-18,21H2,1-2H3,(H,28,30)
InChIKeyHAGRFQPDMVAJOJ-UHFFFAOYSA-N
MW431.66 g/mol
LogP6.84
Rot. Bonds19

About 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide

3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 87104706) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide
PubChem CID87104706
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C=C(OC)C=CC1=C=O
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(30)26-22-25(31-2)20-19-24(26)23-29/h19-20,22,26H,3-18,21H2,1-2H3,(H,28,30)
InChIKeyHAGRFQPDMVAJOJ-UHFFFAOYSA-N
XLogP6.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide (CID 87104706) is 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)C1C=C(OC)C=CC1=C=O.
What is the InChIKey of 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is HAGRFQPDMVAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-27(30)26-22-25(31-2)20-19-24(26)23-29/h19-20,22,26H,3-18,21H2,1-2H3,(H,28,30).
What are the key properties of 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide?
3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 431.66 g/mol, XLogP of 6.84, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-octadecyl-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87104706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).