methyl 2-formamido-7-oxohept-2-enoate

C9H13NO4 — CID 175861184

IUPACmethyl 2-formamido-7-oxohept-2-enoate
SMILESCOC(=O)C(=CCCCC=O)NC=O
InChIInChI=1S/C9H13NO4/c1-14-9(13)8(10-7-12)5-3-2-4-6-11/h5-7H,2-4H2,1H3,(H,10,12)
InChIKeyVBBVEEQVAOJTDY-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.16
Rot. Bonds7

About methyl 2-formamido-7-oxohept-2-enoate

methyl 2-formamido-7-oxohept-2-enoate (PubChem CID 175861184) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-formamido-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl 2-formamido-7-oxohept-2-enoate
PubChem CID175861184
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-formamido-7-oxohept-2-enoate
SMILESCOC(=O)C(=CCCCC=O)NC=O
InChIInChI=1S/C9H13NO4/c1-14-9(13)8(10-7-12)5-3-2-4-6-11/h5-7H,2-4H2,1H3,(H,10,12)
InChIKeyVBBVEEQVAOJTDY-UHFFFAOYSA-N
XLogP0.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-formamidohex-2-enoate
CID 11571868
methanamine;methoxymethane;pentanedial
CID 143705104
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995
N-methoxy-5-oxopentanamide
CID 91086399
methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
CID 11229573
methyl (E)-2-methylhept-2-enoate
CID 13122847
(1-methoxy-5-oxopentyl)carbamic acid
CID 90799229
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
methyl (Z)-2-butylhept-2-enoate
CID 11550182

Frequently Asked Questions

What is the IUPAC name of methyl 2-formamido-7-oxohept-2-enoate?
The IUPAC name of methyl 2-formamido-7-oxohept-2-enoate (CID 175861184) is methyl 2-formamido-7-oxohept-2-enoate.
What is the SMILES notation for methyl 2-formamido-7-oxohept-2-enoate?
The canonical SMILES for methyl 2-formamido-7-oxohept-2-enoate is COC(=O)C(=CCCCC=O)NC=O.
What is the InChIKey of methyl 2-formamido-7-oxohept-2-enoate?
The InChIKey is VBBVEEQVAOJTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-9(13)8(10-7-12)5-3-2-4-6-11/h5-7H,2-4H2,1H3,(H,10,12).
What are the key properties of methyl 2-formamido-7-oxohept-2-enoate?
methyl 2-formamido-7-oxohept-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formamido-7-oxohept-2-enoate is sourced from PubChem (CID 175861184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).