methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate

C16H29NO5 — CID 90117984

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate
SMILESC=CCCCOC(CC)C(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H29NO5/c1-7-9-10-11-21-12(8-2)13(14(18)20-6)17-15(19)22-16(3,4)5/h7,12-13H,1,8-11H2,2-6H3,(H,17,19)
InChIKeyAWTSUBLAYPWSTO-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.81
Rot. Bonds9

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate (PubChem CID 90117984) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate
PubChem CID90117984
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate
SMILESC=CCCCOC(CC)C(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H29NO5/c1-7-9-10-11-21-12(8-2)13(14(18)20-6)17-15(19)22-16(3,4)5/h7,12-13H,1,8-11H2,2-6H3,(H,17,19)
InChIKeyAWTSUBLAYPWSTO-UHFFFAOYSA-N
XLogP2.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate (CID 90117984) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate is C=CCCCOC(CC)C(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate?
The InChIKey is AWTSUBLAYPWSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-7-9-10-11-21-12(8-2)13(14(18)20-6)17-15(19)22-16(3,4)5/h7,12-13H,1,8-11H2,2-6H3,(H,17,19).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate has a molecular weight of 315.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enoxypentanoate is sourced from PubChem (CID 90117984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).