[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate

C18H31NO5 — CID 134869495

IUPAC[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate
SMILESCCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-7-8-10-15(21)11-9-12-16(23-14(3)20)13(2)19-17(22)24-18(4,5)6/h9,12-13,16H,7-8,10-11H2,1-6H3,(H,19,22)/b12-9-/t13-,16?/m1/s1
InChIKeyVZRPGDJUWNXTSE-QOAPDUTCSA-N
MW341.45 g/mol
LogP3.54
Rot. Bonds9

About [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate

[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate (PubChem CID 134869495) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate
PubChem CID134869495
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate
SMILESCCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-7-8-10-15(21)11-9-12-16(23-14(3)20)13(2)19-17(22)24-18(4,5)6/h9,12-13,16H,7-8,10-11H2,1-6H3,(H,19,22)/b12-9-/t13-,16?/m1/s1
InChIKeyVZRPGDJUWNXTSE-QOAPDUTCSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate?
The IUPAC name of [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate (CID 134869495) is [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate.
What is the SMILES notation for [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate?
The canonical SMILES for [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate is CCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate?
The InChIKey is VZRPGDJUWNXTSE-QOAPDUTCSA-N. The full InChI is InChI=1S/C18H31NO5/c1-7-8-10-15(21)11-9-12-16(23-14(3)20)13(2)19-17(22)24-18(4,5)6/h9,12-13,16H,7-8,10-11H2,1-6H3,(H,19,22)/b12-9-/t13-,16?/m1/s1.
What are the key properties of [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate?
[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate has a molecular weight of 341.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoundec-4-en-3-yl] acetate is sourced from PubChem (CID 134869495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).