ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C16H29NO4 — CID 139360066

IUPACethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCC(CC)N(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-10-11-13(8-2)17(12-14(18)20-9-3)15(19)21-16(4,5)6/h7,13H,1,8-12H2,2-6H3
InChIKeyWOGADGJSAJAAEH-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.53
Rot. Bonds8

About ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 139360066) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID139360066
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCCC(CC)N(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-7-10-11-13(8-2)17(12-14(18)20-9-3)15(19)21-16(4,5)6/h7,13H,1,8-12H2,2-6H3
InChIKeyWOGADGJSAJAAEH-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 139360066) is ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=CCCC(CC)N(CC(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is WOGADGJSAJAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-10-11-13(8-2)17(12-14(18)20-9-3)15(19)21-16(4,5)6/h7,13H,1,8-12H2,2-6H3.
What are the key properties of ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 299.41 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hept-6-en-3-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 139360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).