tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate

C20H37NO4 — CID 10665908

IUPACtert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
SMILESCCCCCC/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-8-9-10-11-12-13-14-15-16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h13-14,16H,8-12,15H2,1-7H3,(H,21,23)/b14-13+
InChIKeyDLKGTEBQRBYNIS-BUHFOSPRSA-N
MW355.52 g/mol
LogP5.14
Rot. Bonds9

About tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate

tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate (PubChem CID 10665908) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
PubChem CID10665908
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nametert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
SMILESCCCCCC/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO4/c1-8-9-10-11-12-13-14-15-16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h13-14,16H,8-12,15H2,1-7H3,(H,21,23)/b14-13+
InChIKeyDLKGTEBQRBYNIS-BUHFOSPRSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
2-methylundec-4-enoyl 2-methylundec-4-enoate
CID 175429820
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
CID 134976586
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
CID 135804705
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate?
The IUPAC name of tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate (CID 10665908) is tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate.
What is the SMILES notation for tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate?
The canonical SMILES for tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate is CCCCCC/C=C/CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate?
The InChIKey is DLKGTEBQRBYNIS-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H37NO4/c1-8-9-10-11-12-13-14-15-16(17(22)24-19(2,3)4)21-18(23)25-20(5,6)7/h13-14,16H,8-12,15H2,1-7H3,(H,21,23)/b14-13+.
What are the key properties of tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate?
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate has a molecular weight of 355.52 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate is sourced from PubChem (CID 10665908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).