methyl (E)-2-formamidohept-3-enoate

C9H15NO3 — CID 19764893

IUPACmethyl (E)-2-formamidohept-3-enoate
SMILESCCC/C=C/C(NC=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-3-4-5-6-8(10-7-11)9(12)13-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyCBWIMZMFOGELPE-AATRIKPKSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds6

About methyl (E)-2-formamidohept-3-enoate

methyl (E)-2-formamidohept-3-enoate (PubChem CID 19764893) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-2-formamidohept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-formamidohept-3-enoate
PubChem CID19764893
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-2-formamidohept-3-enoate
SMILESCCC/C=C/C(NC=O)C(=O)OC
InChIInChI=1S/C9H15NO3/c1-3-4-5-6-8(10-7-11)9(12)13-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b6-5+
InChIKeyCBWIMZMFOGELPE-AATRIKPKSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 54022303
methyl (2R)-2-formamidopropanoate
CID 11651157
ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
methyl 2-formamido-3-hydroxypropanoate
CID 20784540
methyl [(E)-oct-4-enyl] carbonate
CID 118976612
methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
CID 158270348
methyl (E,2R)-2-acetamidooct-4-enoate
CID 134967402
(E)-1-methoxyhex-2-en-1-ol
CID 130131054
ethyl (E)-5-[ethyl(methyl)phosphanyl]-2-formamido-4-methylpent-3-enoate
CID 88509026
methyl (E,2R,3S)-3-hydroxy-2-phenylselanyloct-4-enoate
CID 134856032
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-formamidohept-3-enoate?
The IUPAC name of methyl (E)-2-formamidohept-3-enoate (CID 19764893) is methyl (E)-2-formamidohept-3-enoate.
What is the SMILES notation for methyl (E)-2-formamidohept-3-enoate?
The canonical SMILES for methyl (E)-2-formamidohept-3-enoate is CCC/C=C/C(NC=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-formamidohept-3-enoate?
The InChIKey is CBWIMZMFOGELPE-AATRIKPKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-6-8(10-7-11)9(12)13-2/h5-8H,3-4H2,1-2H3,(H,10,11)/b6-5+.
What are the key properties of methyl (E)-2-formamidohept-3-enoate?
methyl (E)-2-formamidohept-3-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-formamidohept-3-enoate is sourced from PubChem (CID 19764893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).