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

C18H33NO4 — CID 91693132

IUPAC2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-6-9-11-15(8-3)13-23-18(21)19-16(10-7-2)17(20)22-12-14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3,(H,19,21)
InChIKeyKBNVZJYEUURFJI-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.07
Rot. Bonds12

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

2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (PubChem CID 91693132) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
PubChem CID91693132
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H33NO4/c1-6-9-11-15(8-3)13-23-18(21)19-16(10-7-2)17(20)22-12-14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3,(H,19,21)
InChIKeyKBNVZJYEUURFJI-UHFFFAOYSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The IUPAC name of 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (CID 91693132) is 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The InChIKey is KBNVZJYEUURFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-9-11-15(8-3)13-23-18(21)19-16(10-7-2)17(20)22-12-14(4)5/h7,14-16H,2,6,8-13H2,1,3-5H3,(H,19,21).
What are the key properties of 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate has a molecular weight of 327.47 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).