methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate

C12H21NO3 — CID 11287600

IUPACmethyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate
SMILESC=CCNCC(C)(C)/C=C(\OC)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-6-7-13-9-12(2,3)8-10(15-4)11(14)16-5/h6,8,13H,1,7,9H2,2-5H3/b10-8-
InChIKeyXQCHGUPJUKGEHN-NTMALXAHSA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds7

About methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate

methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate (PubChem CID 11287600) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate
PubChem CID11287600
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate
SMILESC=CCNCC(C)(C)/C=C(\OC)C(=O)OC
InChIInChI=1S/C12H21NO3/c1-6-7-13-9-12(2,3)8-10(15-4)11(14)16-5/h6,8,13H,1,7,9H2,2-5H3/b10-8-
InChIKeyXQCHGUPJUKGEHN-NTMALXAHSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate?
The IUPAC name of methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate (CID 11287600) is methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate is C=CCNCC(C)(C)/C=C(\OC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate?
The InChIKey is XQCHGUPJUKGEHN-NTMALXAHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-13-9-12(2,3)8-10(15-4)11(14)16-5/h6,8,13H,1,7,9H2,2-5H3/b10-8-.
What are the key properties of methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate?
methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methoxy-4,4-dimethyl-5-(prop-2-enylamino)pent-2-enoate is sourced from PubChem (CID 11287600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).