N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen

C21H41NO3 — CID 156820554

IUPACN-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen
SMILESCC(C)COCC1CCC(C(=O)NCCCCCC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C21H39NO3.H2/c1-16(2)14-25-15-18-9-11-19(12-10-18)21(24)22-13-7-5-6-8-20(23)17(3)4;/h16-19H,5-15H2,1-4H3,(H,22,24);1H
InChIKeyBVFSFAXAYVUAQG-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.61
Rot. Bonds12

About N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen

N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen (PubChem CID 156820554) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen
PubChem CID156820554
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC NameN-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen
SMILESCC(C)COCC1CCC(C(=O)NCCCCCC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C21H39NO3.H2/c1-16(2)14-25-15-18-9-11-19(12-10-18)21(24)22-13-7-5-6-8-20(23)17(3)4;/h16-19H,5-15H2,1-4H3,(H,22,24);1H
InChIKeyBVFSFAXAYVUAQG-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen (CID 156820554) is N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen is CC(C)COCC1CCC(C(=O)NCCCCCC(=O)C(C)C)CC1.[H][H].
What is the InChIKey of N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen?
The InChIKey is BVFSFAXAYVUAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3.H2/c1-16(2)14-25-15-18-9-11-19(12-10-18)21(24)22-13-7-5-6-8-20(23)17(3)4;/h16-19H,5-15H2,1-4H3,(H,22,24);1H.
What are the key properties of N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen?
N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen has a molecular weight of 355.56 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 156820554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).