N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide

C18H26N2O2 — CID 156744603

IUPACN-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide
SMILESCC(C)(CNC(=O)C1=C/C=C\C=C/C=C\1)CC(C)(C)NC=O
InChIInChI=1S/C18H26N2O2/c1-17(2,12-18(3,4)20-14-21)13-19-16(22)15-10-8-6-5-7-9-11-15/h5-11,14H,12-13H2,1-4H3,(H,19,22)(H,20,21)/b6-5-,7-5-,8-6-,9-7-,10-8-,11-9-,15-10+,15-11+
InChIKeyXKZYXVBLAKXZBP-OVCVTKFOSA-N
MW302.42 g/mol
LogP2.65
Rot. Bonds7

About N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide

N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide (PubChem CID 156744603) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide.

Molecular Properties

Compound NameN-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide
PubChem CID156744603
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide
SMILESCC(C)(CNC(=O)C1=C/C=C\C=C/C=C\1)CC(C)(C)NC=O
InChIInChI=1S/C18H26N2O2/c1-17(2,12-18(3,4)20-14-21)13-19-16(22)15-10-8-6-5-7-9-11-15/h5-11,14H,12-13H2,1-4H3,(H,19,22)(H,20,21)/b6-5-,7-5-,8-6-,9-7-,10-8-,11-9-,15-10+,15-11+
InChIKeyXKZYXVBLAKXZBP-OVCVTKFOSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide?
The IUPAC name of N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide (CID 156744603) is N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide.
What is the SMILES notation for N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide?
The canonical SMILES for N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide is CC(C)(CNC(=O)C1=C/C=C\C=C/C=C\1)CC(C)(C)NC=O.
What is the InChIKey of N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide?
The InChIKey is XKZYXVBLAKXZBP-OVCVTKFOSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-17(2,12-18(3,4)20-14-21)13-19-16(22)15-10-8-6-5-7-9-11-15/h5-11,14H,12-13H2,1-4H3,(H,19,22)(H,20,21)/b6-5-,7-5-,8-6-,9-7-,10-8-,11-9-,15-10+,15-11+.
What are the key properties of N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide?
N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide is sourced from PubChem (CID 156744603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).