[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate

C20H39NO4 — CID 91168181

IUPAC[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
SMILESCC(=O)OC(C)C(C)CCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-16(17(2)24-18(3)22)14-12-10-8-7-9-11-13-15-21-19(23)25-20(4,5)6/h16-17H,7-15H2,1-6H3,(H,21,23)
InChIKeyIJDQUJDMGOSLSQ-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.22
Rot. Bonds12

About [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate

[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate (PubChem CID 91168181) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate.

Molecular Properties

Compound Name[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
PubChem CID91168181
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Name[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
SMILESCC(=O)OC(C)C(C)CCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO4/c1-16(17(2)24-18(3)22)14-12-10-8-7-9-11-13-15-21-19(23)25-20(4,5)6/h16-17H,7-15H2,1-6H3,(H,21,23)
InChIKeyIJDQUJDMGOSLSQ-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.22
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-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
methyl 2-[1-(hydroxyamino)ethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 153452651
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552

Frequently Asked Questions

What is the IUPAC name of [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate?
The IUPAC name of [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate (CID 91168181) is [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate.
What is the SMILES notation for [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate?
The canonical SMILES for [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate is CC(=O)OC(C)C(C)CCCCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate?
The InChIKey is IJDQUJDMGOSLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-16(17(2)24-18(3)22)14-12-10-8-7-9-11-13-15-21-19(23)25-20(4,5)6/h16-17H,7-15H2,1-6H3,(H,21,23).
What are the key properties of [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate?
[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate has a molecular weight of 357.54 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate is sourced from PubChem (CID 91168181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).