(1-methoxyethylideneamino) 2-methylidenepent-3-enoate

C9H13NO3 — CID 72629409

IUPAC(1-methoxyethylideneamino) 2-methylidenepent-3-enoate
SMILESC=C(C=CC)C(=O)ON=C(C)OC
InChIInChI=1S/C9H13NO3/c1-5-6-7(2)9(11)13-10-8(3)12-4/h5-6H,2H2,1,3-4H3
InChIKeyOTLJYUWGZUYZEP-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.64
Rot. Bonds3

About (1-methoxyethylideneamino) 2-methylidenepent-3-enoate

(1-methoxyethylideneamino) 2-methylidenepent-3-enoate (PubChem CID 72629409) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1-methoxyethylideneamino) 2-methylidenepent-3-enoate.

Molecular Properties

Compound Name(1-methoxyethylideneamino) 2-methylidenepent-3-enoate
PubChem CID72629409
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1-methoxyethylideneamino) 2-methylidenepent-3-enoate
SMILESC=C(C=CC)C(=O)ON=C(C)OC
InChIInChI=1S/C9H13NO3/c1-5-6-7(2)9(11)13-10-8(3)12-4/h5-6H,2H2,1,3-4H3
InChIKeyOTLJYUWGZUYZEP-UHFFFAOYSA-N
XLogP1.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-methoxypropan-2-ylideneamino] (Z)-2-methylidenepent-3-enoate
CID 58607710
[(Z)-1-ethoxyethylideneamino] (Z)-2-methylidenepent-3-enoate
CID 58761257
[(Z)-1-methoxyethylideneamino] (Z)-2-methylidenepent-3-enoate
CID 60039914
(1-Ethoxyethylideneamino) 2-methylidenepent-3-enoate
CID 72415607
(1-Methoxypropan-2-ylideneamino) 2-methylidenepent-3-enoate
CID 76836580
[(Z)-3-methylbutan-2-ylideneamino] (Z)-2-methylidenepent-3-enoate
CID 122677965
methyl (Z)-5-imino-5-methoxy-2-methylidenepent-3-enoate
CID 144606018

Frequently Asked Questions

What is the IUPAC name of (1-methoxyethylideneamino) 2-methylidenepent-3-enoate?
The IUPAC name of (1-methoxyethylideneamino) 2-methylidenepent-3-enoate (CID 72629409) is (1-methoxyethylideneamino) 2-methylidenepent-3-enoate.
What is the SMILES notation for (1-methoxyethylideneamino) 2-methylidenepent-3-enoate?
The canonical SMILES for (1-methoxyethylideneamino) 2-methylidenepent-3-enoate is C=C(C=CC)C(=O)ON=C(C)OC.
What is the InChIKey of (1-methoxyethylideneamino) 2-methylidenepent-3-enoate?
The InChIKey is OTLJYUWGZUYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-6-7(2)9(11)13-10-8(3)12-4/h5-6H,2H2,1,3-4H3.
What are the key properties of (1-methoxyethylideneamino) 2-methylidenepent-3-enoate?
(1-methoxyethylideneamino) 2-methylidenepent-3-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxyethylideneamino) 2-methylidenepent-3-enoate is sourced from PubChem (CID 72629409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).