methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate

C10H17NO3 — CID 59470856

IUPACmethyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1
InChIKeyAWLQDNFGVKFLBO-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.51
Rot. Bonds5

About methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate

methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate (PubChem CID 59470856) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate
PubChem CID59470856
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC)C(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1
InChIKeyAWLQDNFGVKFLBO-QMMMGPOBSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate?
The IUPAC name of methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate (CID 59470856) is methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate.
What is the SMILES notation for methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate?
The canonical SMILES for methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate is C=CC[C@H](NC(=O)OC)C(=O)C(C)C.
What is the InChIKey of methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate?
The InChIKey is AWLQDNFGVKFLBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-6-8(9(12)7(2)3)11-10(13)14-4/h5,7-8H,1,6H2,2-4H3,(H,11,13)/t8-/m0/s1.
What are the key properties of methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate?
methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-6-methyl-5-oxohept-1-en-4-yl]carbamate is sourced from PubChem (CID 59470856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).