dodecyl 1-methylazepane-4-carboxylate

C20H39NO2 — CID 155143217

IUPACdodecyl 1-methylazepane-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN(C)CC1
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-18-23-20(22)19-14-13-16-21(2)17-15-19/h19H,3-18H2,1-2H3
InChIKeyAZEUPFRQYIOAHD-UHFFFAOYSA-N
MW325.54 g/mol
LogP5.18
Rot. Bonds12

About dodecyl 1-methylazepane-4-carboxylate

dodecyl 1-methylazepane-4-carboxylate (PubChem CID 155143217) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is dodecyl 1-methylazepane-4-carboxylate.

Molecular Properties

Compound Namedodecyl 1-methylazepane-4-carboxylate
PubChem CID155143217
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Namedodecyl 1-methylazepane-4-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN(C)CC1
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-18-23-20(22)19-14-13-16-21(2)17-15-19/h19H,3-18H2,1-2H3
InChIKeyAZEUPFRQYIOAHD-UHFFFAOYSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
CID 150984810
nonyl cyclopentanecarboxylate
CID 575427
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 1-methylpiperidine-4-carboxylate
CID 146502964

Frequently Asked Questions

What is the IUPAC name of dodecyl 1-methylazepane-4-carboxylate?
The IUPAC name of dodecyl 1-methylazepane-4-carboxylate (CID 155143217) is dodecyl 1-methylazepane-4-carboxylate.
What is the SMILES notation for dodecyl 1-methylazepane-4-carboxylate?
The canonical SMILES for dodecyl 1-methylazepane-4-carboxylate is CCCCCCCCCCCCOC(=O)C1CCCN(C)CC1.
What is the InChIKey of dodecyl 1-methylazepane-4-carboxylate?
The InChIKey is AZEUPFRQYIOAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-18-23-20(22)19-14-13-16-21(2)17-15-19/h19H,3-18H2,1-2H3.
What are the key properties of dodecyl 1-methylazepane-4-carboxylate?
dodecyl 1-methylazepane-4-carboxylate has a molecular weight of 325.54 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1-methylazepane-4-carboxylate is sourced from PubChem (CID 155143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).