nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C35H70N2O6 — CID 160818400

IUPACnonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCN.CCCCCCC(CC)OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO4.C15H31NO2/c1-6-8-9-11-14-17(7-2)24-18(22)15-12-10-13-16-21-19(23)25-20(3,4)5;1-3-5-6-8-11-14(4-2)18-15(17)12-9-7-10-13-16/h17H,6-16H2,1-5H3,(H,21,23);14H,3-13,16H2,1-2H3
InChIKeySFFFXPVWZCYUDI-UHFFFAOYSA-N
MW614.95 g/mol
LogP9.16
Rot. Bonds25

About nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 160818400) has the molecular formula C35H70N2O6 and a molecular weight of 614.95 g/mol. Its IUPAC name is nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namenonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID160818400
Molecular FormulaC35H70N2O6
Molecular Weight614.95 g/mol
Exact Mass614.52
IUPAC Namenonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCCCCCC(CC)OC(=O)CCCCCN.CCCCCCC(CC)OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO4.C15H31NO2/c1-6-8-9-11-14-17(7-2)24-18(22)15-12-10-13-16-21-19(23)25-20(3,4)5;1-3-5-6-8-11-14(4-2)18-15(17)12-9-7-10-13-16/h17H,6-16H2,1-5H3,(H,21,23);14H,3-13,16H2,1-2H3
InChIKeySFFFXPVWZCYUDI-UHFFFAOYSA-N
XLogP9.16
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
nonan-3-yl 7-acetamidoheptanoate
CID 154056930
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 160818400) is nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCCCCCC(CC)OC(=O)CCCCCN.CCCCCCC(CC)OC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SFFFXPVWZCYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4.C15H31NO2/c1-6-8-9-11-14-17(7-2)24-18(22)15-12-10-13-16-21-19(23)25-20(3,4)5;1-3-5-6-8-11-14(4-2)18-15(17)12-9-7-10-13-16/h17H,6-16H2,1-5H3,(H,21,23);14H,3-13,16H2,1-2H3.
What are the key properties of nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 614.95 g/mol, XLogP of 9.16, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 160818400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).