2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate

C18H33NO4 — CID 91693668

IUPAC2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-5-7-8-9-10-11-13-22-18(21)19-16(12-6-2)17(20)23-14-15(3)4/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,19,21)
InChIKeyKIDHKAXOVNGTSO-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.22
Rot. Bonds13

About 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate

2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate (PubChem CID 91693668) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate
PubChem CID91693668
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-5-7-8-9-10-11-13-22-18(21)19-16(12-6-2)17(20)23-14-15(3)4/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,19,21)
InChIKeyKIDHKAXOVNGTSO-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate?
The IUPAC name of 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate (CID 91693668) is 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate?
The canonical SMILES for 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCCCCCC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate?
The InChIKey is KIDHKAXOVNGTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-7-8-9-10-11-13-22-18(21)19-16(12-6-2)17(20)23-14-15(3)4/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,19,21).
What are the key properties of 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate?
2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate has a molecular weight of 327.47 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(octoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).