heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate

C22H41NO4 — CID 91693851

IUPACheptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
SMILESCCCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H41NO4/c1-7-8-9-10-11-14-26-21(24)18(5)23(6)22(25)27-20-15-17(4)12-13-19(20)16(2)3/h16-20H,7-15H2,1-6H3
InChIKeyZYJKVKNGJCTJAZ-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.42
Rot. Bonds10

About heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate

heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate (PubChem CID 91693851) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
PubChem CID91693851
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nameheptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
SMILESCCCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H41NO4/c1-7-8-9-10-11-14-26-21(24)18(5)23(6)22(25)27-20-15-17(4)12-13-19(20)16(2)3/h16-20H,7-15H2,1-6H3
InChIKeyZYJKVKNGJCTJAZ-UHFFFAOYSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate
CID 91693850
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
octyl 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 91698475
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
(5-methyl-2-propan-2-ylcyclohexyl) 9-nitrosononyl carbonate
CID 129206915

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The IUPAC name of heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate (CID 91693851) is heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate.
What is the SMILES notation for heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The canonical SMILES for heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate is CCCCCCCOC(=O)C(C)N(C)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
The InChIKey is ZYJKVKNGJCTJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-7-8-9-10-11-14-26-21(24)18(5)23(6)22(25)27-20-15-17(4)12-13-19(20)16(2)3/h16-20H,7-15H2,1-6H3.
What are the key properties of heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate?
heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate has a molecular weight of 383.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91693851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).