hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H49NO4 — CID 134607308

IUPAChexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO4/c1-6-8-10-12-14-16-19-22(18-15-13-11-9-7-2)29-23(27)20-17-21-26-24(28)30-25(3,4)5/h22H,6-21H2,1-5H3,(H,26,28)
InChIKeyGFABKWJWFUEWQA-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.31
Rot. Bonds18

About hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134607308) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namehexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134607308
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namehexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO4/c1-6-8-10-12-14-16-19-22(18-15-13-11-9-7-2)29-23(27)20-17-21-26-24(28)30-25(3,4)5/h22H,6-21H2,1-5H3,(H,26,28)
InChIKeyGFABKWJWFUEWQA-UHFFFAOYSA-N
XLogP7.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
heptadecan-9-yl 8-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 164551917
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
octan-4-yl 3-aminopropanoate;octan-4-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162191362
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134607308) is hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GFABKWJWFUEWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-6-8-10-12-14-16-19-22(18-15-13-11-9-7-2)29-23(27)20-17-21-26-24(28)30-25(3,4)5/h22H,6-21H2,1-5H3,(H,26,28).
What are the key properties of hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 427.67 g/mol, XLogP of 7.31, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134607308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).