methyl N-(1,5-dioxooct-6-en-2-yl)carbamate

C10H15NO4 — CID 154189521

IUPACmethyl N-(1,5-dioxooct-6-en-2-yl)carbamate
SMILESCC=CC(=O)CCC(C=O)NC(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-9(13)6-5-8(7-12)11-10(14)15-2/h3-4,7-8H,5-6H2,1-2H3,(H,11,14)
InChIKeyYBLRFLKOOPJUGB-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.84
Rot. Bonds6

About methyl N-(1,5-dioxooct-6-en-2-yl)carbamate

methyl N-(1,5-dioxooct-6-en-2-yl)carbamate (PubChem CID 154189521) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl N-(1,5-dioxooct-6-en-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1,5-dioxooct-6-en-2-yl)carbamate
PubChem CID154189521
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl N-(1,5-dioxooct-6-en-2-yl)carbamate
SMILESCC=CC(=O)CCC(C=O)NC(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-9(13)6-5-8(7-12)11-10(14)15-2/h3-4,7-8H,5-6H2,1-2H3,(H,11,14)
InChIKeyYBLRFLKOOPJUGB-UHFFFAOYSA-N
XLogP0.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;fluoromethane;methyl N-[(2S)-1-oxobutan-2-yl]carbamate
CID 144903743
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
methyl N-[(2R,3R)-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 123686900
(4S)-4-(methoxyamino)-5-oxopentanoic acid
CID 118398676
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,5-dioxooct-6-en-2-yl)carbamate?
The IUPAC name of methyl N-(1,5-dioxooct-6-en-2-yl)carbamate (CID 154189521) is methyl N-(1,5-dioxooct-6-en-2-yl)carbamate.
What is the SMILES notation for methyl N-(1,5-dioxooct-6-en-2-yl)carbamate?
The canonical SMILES for methyl N-(1,5-dioxooct-6-en-2-yl)carbamate is CC=CC(=O)CCC(C=O)NC(=O)OC.
What is the InChIKey of methyl N-(1,5-dioxooct-6-en-2-yl)carbamate?
The InChIKey is YBLRFLKOOPJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-9(13)6-5-8(7-12)11-10(14)15-2/h3-4,7-8H,5-6H2,1-2H3,(H,11,14).
What are the key properties of methyl N-(1,5-dioxooct-6-en-2-yl)carbamate?
methyl N-(1,5-dioxooct-6-en-2-yl)carbamate has a molecular weight of 213.23 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,5-dioxooct-6-en-2-yl)carbamate is sourced from PubChem (CID 154189521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).