[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate

C28H51NO6 — CID 10994681

IUPAC[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@@H](COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(34-28(6,7)33-24)23(21-32-22(2)30)29-26(31)35-27(3,4)5/h19-20,23-25H,8-18,21H2,1-7H3,(H,29,31)/b20-19+/t23-,24-,25-/m1/s1
InChIKeyKRTYAVWYMVYXFF-XEXZYQEBSA-N
MW497.72 g/mol
LogP6.83
Rot. Bonds16

About [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate

[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate (PubChem CID 10994681) has the molecular formula C28H51NO6 and a molecular weight of 497.72 g/mol. Its IUPAC name is [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
PubChem CID10994681
Molecular FormulaC28H51NO6
Molecular Weight497.72 g/mol
Exact Mass497.37
IUPAC Name[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@@H](COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(34-28(6,7)33-24)23(21-32-22(2)30)29-26(31)35-27(3,4)5/h19-20,23-25H,8-18,21H2,1-7H3,(H,29,31)/b20-19+/t23-,24-,25-/m1/s1
InChIKeyKRTYAVWYMVYXFF-XEXZYQEBSA-N
XLogP6.83
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The IUPAC name of [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate (CID 10994681) is [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate.
What is the SMILES notation for [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The canonical SMILES for [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate is CCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@@H]1[C@@H](COC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The InChIKey is KRTYAVWYMVYXFF-XEXZYQEBSA-N. The full InChI is InChI=1S/C28H51NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(34-28(6,7)33-24)23(21-32-22(2)30)29-26(31)35-27(3,4)5/h19-20,23-25H,8-18,21H2,1-7H3,(H,29,31)/b20-19+/t23-,24-,25-/m1/s1.
What are the key properties of [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
[(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate has a molecular weight of 497.72 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate is sourced from PubChem (CID 10994681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).