tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate

C16H29NO4 — CID 167647980

IUPACtert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
SMILESCC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)CCC(C)C
InChIInChI=1S/C16H29NO4/c1-11(2)7-10-14(19)13(9-8-12(3)18)17-15(20)21-16(4,5)6/h11,13H,7-10H2,1-6H3,(H,17,20)
InChIKeySKAGEUVHFIXPPG-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.25
Rot. Bonds8

About tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate

tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate (PubChem CID 167647980) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
PubChem CID167647980
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
SMILESCC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)CCC(C)C
InChIInChI=1S/C16H29NO4/c1-11(2)7-10-14(19)13(9-8-12(3)18)17-15(20)21-16(4,5)6/h11,13H,7-10H2,1-6H3,(H,17,20)
InChIKeySKAGEUVHFIXPPG-UHFFFAOYSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
CID 162117321
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
tert-butyl (5S)-7-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
CID 11739040
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate?
The IUPAC name of tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate (CID 167647980) is tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate is CC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)CCC(C)C.
What is the InChIKey of tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate?
The InChIKey is SKAGEUVHFIXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-11(2)7-10-14(19)13(9-8-12(3)18)17-15(20)21-16(4,5)6/h11,13H,7-10H2,1-6H3,(H,17,20).
What are the key properties of tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate?
tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate has a molecular weight of 299.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate is sourced from PubChem (CID 167647980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).