dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate

C16H25NO4 — CID 101218031

IUPACdimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCCCCCCN1C=CCCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-5-6-8-11-17-12-9-7-10-13(15(18)20-2)14(17)16(19)21-3/h9,12H,4-8,10-11H2,1-3H3
InChIKeyNZUOIIHLAYGOPI-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.78
Rot. Bonds7

About dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate

dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate (PubChem CID 101218031) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate
PubChem CID101218031
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namedimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCCCCCCN1C=CCCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-5-6-8-11-17-12-9-7-10-13(15(18)20-2)14(17)16(19)21-3/h9,12H,4-8,10-11H2,1-3H3
InChIKeyNZUOIIHLAYGOPI-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 135039627
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
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CID 138528442
methyl 1-tetradecylpyrrole-3-carboxylate
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CID 174987111
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11276793
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate (CID 101218031) is dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate is CCCCCCN1C=CCCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate?
The InChIKey is NZUOIIHLAYGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-6-8-11-17-12-9-7-10-13(15(18)20-2)14(17)16(19)21-3/h9,12H,4-8,10-11H2,1-3H3.
What are the key properties of dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate?
dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-hexyl-4,5-dihydroazepine-2,3-dicarboxylate is sourced from PubChem (CID 101218031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).