2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate

C23H45NO4 — CID 177295744

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)21(25)27-19-18-24-22(26)28-23(3,4)5/h20H,6-19H2,1-5H3,(H,24,26)
InChIKeyCQKSHBLGHATHIE-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.39
Rot. Bonds16

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate (PubChem CID 177295744) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
PubChem CID177295744
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)21(25)27-19-18-24-22(26)28-23(3,4)5/h20H,6-19H2,1-5H3,(H,24,26)
InChIKeyCQKSHBLGHATHIE-UHFFFAOYSA-N
XLogP6.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.39
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

tert-butyl N-(3-aminopropyl)carbamate;8-formyloxyoctyl 2-hexyldecanoate
CID 178056216
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
CID 178056670
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl N-nonylcarbamate;ethane
CID 168941348
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate (CID 177295744) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate?
The InChIKey is CQKSHBLGHATHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)21(25)27-19-18-24-22(26)28-23(3,4)5/h20H,6-19H2,1-5H3,(H,24,26).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate has a molecular weight of 399.62 g/mol, XLogP of 6.39, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 177295744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).