prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate

C14H21NO3 — CID 87946907

IUPACprop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate
SMILESC=CCOC(=O)C(=C)CC=C(C)C(=O)NC(C)C
InChIInChI=1S/C14H21NO3/c1-6-9-18-14(17)12(5)8-7-11(4)13(16)15-10(2)3/h6-7,10H,1,5,8-9H2,2-4H3,(H,15,16)
InChIKeyNTUAQPUFZZJWHI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds7

About prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate

prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate (PubChem CID 87946907) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate
PubChem CID87946907
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameprop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate
SMILESC=CCOC(=O)C(=C)CC=C(C)C(=O)NC(C)C
InChIInChI=1S/C14H21NO3/c1-6-9-18-14(17)12(5)8-7-11(4)13(16)15-10(2)3/h6-7,10H,1,5,8-9H2,2-4H3,(H,15,16)
InChIKeyNTUAQPUFZZJWHI-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate?
The IUPAC name of prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate (CID 87946907) is prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate.
What is the SMILES notation for prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate?
The canonical SMILES for prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate is C=CCOC(=O)C(=C)CC=C(C)C(=O)NC(C)C.
What is the InChIKey of prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate?
The InChIKey is NTUAQPUFZZJWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-6-9-18-14(17)12(5)8-7-11(4)13(16)15-10(2)3/h6-7,10H,1,5,8-9H2,2-4H3,(H,15,16).
What are the key properties of prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate?
prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-2-methylidene-6-oxo-6-(propan-2-ylamino)hex-4-enoate is sourced from PubChem (CID 87946907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).