penta-2,3-dien-2-yl N-methylethanimidate

C8H13NO — CID 163867601

IUPACpenta-2,3-dien-2-yl N-methylethanimidate
SMILESCC=C=C(C)O/C(C)=N/C
InChIInChI=1S/C8H13NO/c1-5-6-7(2)10-8(3)9-4/h5H,1-4H3/b9-8+
InChIKeyPHZVDOFDJWHKEV-CMDGGOBGSA-N
MW139.20 g/mol
LogP2.13
Rot. Bonds1

About penta-2,3-dien-2-yl N-methylethanimidate

penta-2,3-dien-2-yl N-methylethanimidate (PubChem CID 163867601) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is penta-2,3-dien-2-yl N-methylethanimidate.

Molecular Properties

Compound Namepenta-2,3-dien-2-yl N-methylethanimidate
PubChem CID163867601
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Namepenta-2,3-dien-2-yl N-methylethanimidate
SMILESCC=C=C(C)O/C(C)=N/C
InChIInChI=1S/C8H13NO/c1-5-6-7(2)10-8(3)9-4/h5H,1-4H3/b9-8+
InChIKeyPHZVDOFDJWHKEV-CMDGGOBGSA-N
XLogP2.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl N-methylethanimidate
CID 88965932
[(E)-but-2-en-2-yl] N-methylethanimidate
CID 141985951
[(Z)-but-2-en-2-yl] N-methylpropanimidate
CID 142178260
prop-1-en-2-yl N,2-dimethylpropanimidate
CID 144283076
ethane;prop-1-en-2-yl N-ethylethanimidate
CID 145118104
prop-1-en-2-yl N-ethylethanimidate
CID 145118105
prop-1-en-2-yl N-ethylpropanimidate
CID 145439014
prop-1-en-2-yl N-propan-2-ylethanimidate
CID 21721467

Frequently Asked Questions

What is the IUPAC name of penta-2,3-dien-2-yl N-methylethanimidate?
The IUPAC name of penta-2,3-dien-2-yl N-methylethanimidate (CID 163867601) is penta-2,3-dien-2-yl N-methylethanimidate.
What is the SMILES notation for penta-2,3-dien-2-yl N-methylethanimidate?
The canonical SMILES for penta-2,3-dien-2-yl N-methylethanimidate is CC=C=C(C)O/C(C)=N/C.
What is the InChIKey of penta-2,3-dien-2-yl N-methylethanimidate?
The InChIKey is PHZVDOFDJWHKEV-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NO/c1-5-6-7(2)10-8(3)9-4/h5H,1-4H3/b9-8+.
What are the key properties of penta-2,3-dien-2-yl N-methylethanimidate?
penta-2,3-dien-2-yl N-methylethanimidate has a molecular weight of 139.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-2,3-dien-2-yl N-methylethanimidate is sourced from PubChem (CID 163867601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).