ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C17H29NO4 — CID 135275765

IUPACethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC=C(/C=C\C)CCN(C(=O)OC(C)(C)C)C(C)C(=O)OCC
InChIInChI=1S/C17H29NO4/c1-8-10-13(3)11-12-18(14(4)15(19)21-9-2)16(20)22-17(5,6)7/h8,10,14H,3,9,11-12H2,1-2,4-7H3/b10-8-
InChIKeyTTZQDGYHJWPEBX-NTMALXAHSA-N
MW311.42 g/mol
LogP3.70
Rot. Bonds7

About ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 135275765) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID135275765
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC=C(/C=C\C)CCN(C(=O)OC(C)(C)C)C(C)C(=O)OCC
InChIInChI=1S/C17H29NO4/c1-8-10-13(3)11-12-18(14(4)15(19)21-9-2)16(20)22-17(5,6)7/h8,10,14H,3,9,11-12H2,1-2,4-7H3/b10-8-
InChIKeyTTZQDGYHJWPEBX-NTMALXAHSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 135275765) is ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is C=C(/C=C\C)CCN(C(=O)OC(C)(C)C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is TTZQDGYHJWPEBX-NTMALXAHSA-N. The full InChI is InChI=1S/C17H29NO4/c1-8-10-13(3)11-12-18(14(4)15(19)21-9-2)16(20)22-17(5,6)7/h8,10,14H,3,9,11-12H2,1-2,4-7H3/b10-8-.
What are the key properties of ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 311.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 135275765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).