ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate

C19H36INO4 — CID 19930840

IUPACethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
SMILESCCOC(=O)C(CCCCCCCCCCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36INO4/c1-5-24-17(22)16(21-18(23)25-19(2,3)4)14-12-10-8-6-7-9-11-13-15-20/h16H,5-15H2,1-4H3,(H,21,23)
InChIKeySTXILXOADQVUSI-UHFFFAOYSA-N
MW469.40 g/mol
LogP5.39
Rot. Bonds13

About ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate

ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate (PubChem CID 19930840) has the molecular formula C19H36INO4 and a molecular weight of 469.40 g/mol. Its IUPAC name is ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate.

Molecular Properties

Compound Nameethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
PubChem CID19930840
Molecular FormulaC19H36INO4
Molecular Weight469.40 g/mol
Exact Mass469.17
IUPAC Nameethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
SMILESCCOC(=O)C(CCCCCCCCCCI)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36INO4/c1-5-24-17(22)16(21-18(23)25-19(2,3)4)14-12-10-8-6-7-9-11-13-15-20/h16H,5-15H2,1-4H3,(H,21,23)
InChIKeySTXILXOADQVUSI-UHFFFAOYSA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149

Frequently Asked Questions

What is the IUPAC name of ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The IUPAC name of ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate (CID 19930840) is ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate.
What is the SMILES notation for ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The canonical SMILES for ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate is CCOC(=O)C(CCCCCCCCCCI)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The InChIKey is STXILXOADQVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36INO4/c1-5-24-17(22)16(21-18(23)25-19(2,3)4)14-12-10-8-6-7-9-11-13-15-20/h16H,5-15H2,1-4H3,(H,21,23).
What are the key properties of ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate has a molecular weight of 469.40 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate is sourced from PubChem (CID 19930840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).