N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide

C30H54N2O2 — CID 66795794

IUPACN-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCCCCCC)CCC=C1
InChIInChI=1S/C30H54N2O2/c1-3-5-7-9-11-13-15-17-19-25-29(33)31-27-23-21-22-24-28(27)32-30(34)26-20-18-16-14-12-10-8-6-4-2/h21,23H,3-20,22,24-26H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBIWGIEKEMQNHHO-UHFFFAOYSA-N
MW474.77 g/mol
LogP8.62
Rot. Bonds22

About N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide

N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide (PubChem CID 66795794) has the molecular formula C30H54N2O2 and a molecular weight of 474.77 g/mol. Its IUPAC name is N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide.

Molecular Properties

Compound NameN-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide
PubChem CID66795794
Molecular FormulaC30H54N2O2
Molecular Weight474.77 g/mol
Exact Mass474.42
IUPAC NameN-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCCCCCC)CCC=C1
InChIInChI=1S/C30H54N2O2/c1-3-5-7-9-11-13-15-17-19-25-29(33)31-27-23-21-22-24-28(27)32-30(34)26-20-18-16-14-12-10-8-6-4-2/h21,23H,3-20,22,24-26H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyBIWGIEKEMQNHHO-UHFFFAOYSA-N
XLogP8.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide?
The IUPAC name of N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide (CID 66795794) is N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide.
What is the SMILES notation for N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide?
The canonical SMILES for N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide is CCCCCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCCCCCC)CCC=C1.
What is the InChIKey of N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide?
The InChIKey is BIWGIEKEMQNHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O2/c1-3-5-7-9-11-13-15-17-19-25-29(33)31-27-23-21-22-24-28(27)32-30(34)26-20-18-16-14-12-10-8-6-4-2/h21,23H,3-20,22,24-26H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide?
N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide has a molecular weight of 474.77 g/mol, XLogP of 8.62, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dodecanoylamino)cyclohexa-1,3-dien-1-yl]dodecanamide is sourced from PubChem (CID 66795794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).