methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate

C10H17NO3 — CID 163422911

IUPACmethyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
SMILESC=C(C)C(=O)C(CCC)NC(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h8H,2,5-6H2,1,3-4H3,(H,11,13)
InChIKeyAJZPLSDGTWKDLW-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.66
Rot. Bonds5

About methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate

methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate (PubChem CID 163422911) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
PubChem CID163422911
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
SMILESC=C(C)C(=O)C(CCC)NC(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h8H,2,5-6H2,1,3-4H3,(H,11,13)
InChIKeyAJZPLSDGTWKDLW-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(4S)-6-methyl-5-oxooctan-4-yl]carbamate
CID 88946224
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
methyl N-[1-(methoxycarbonylamino)butyl]carbamate
CID 174942846
methyl N-[(1R)-1-iodosylbutyl]carbamate
CID 163635269
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
(3S)-N-cyclopropyl-2-oxo-3-(prop-1-en-2-ylamino)hexanamide
CID 66813998
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate?
The IUPAC name of methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate (CID 163422911) is methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate.
What is the SMILES notation for methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate?
The canonical SMILES for methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate is C=C(C)C(=O)C(CCC)NC(=O)OC.
What is the InChIKey of methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate?
The InChIKey is AJZPLSDGTWKDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h8H,2,5-6H2,1,3-4H3,(H,11,13).
What are the key properties of methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate?
methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate is sourced from PubChem (CID 163422911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).