methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate

C12H21NO3 — CID 135054617

IUPACmethyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate
SMILESCOC(=O)[C@H](C/C=C/C(C)(C)C)NC(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)13-10(11(15)16-5)7-6-8-12(2,3)4/h6,8,10H,7H2,1-5H3,(H,13,14)/b8-6+/t10-/m0/s1
InChIKeyZWDNSQDXLDPEFF-PCGIRMHASA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds4

About methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate

methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate (PubChem CID 135054617) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate
PubChem CID135054617
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate
SMILESCOC(=O)[C@H](C/C=C/C(C)(C)C)NC(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)13-10(11(15)16-5)7-6-8-12(2,3)4/h6,8,10H,7H2,1-5H3,(H,13,14)/b8-6+/t10-/m0/s1
InChIKeyZWDNSQDXLDPEFF-PCGIRMHASA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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 (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate?
The IUPAC name of methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate (CID 135054617) is methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate?
The canonical SMILES for methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate is COC(=O)[C@H](C/C=C/C(C)(C)C)NC(C)=O.
What is the InChIKey of methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate?
The InChIKey is ZWDNSQDXLDPEFF-PCGIRMHASA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)13-10(11(15)16-5)7-6-8-12(2,3)4/h6,8,10H,7H2,1-5H3,(H,13,14)/b8-6+/t10-/m0/s1.
What are the key properties of methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate?
methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-acetamido-6,6-dimethylhept-4-enoate is sourced from PubChem (CID 135054617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).