hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate

C16H29NO4 — CID 91725573

IUPAChexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(C)C)C(=O)OCCCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-8-9-11-20-15(18)14(12-13(3)4)17-16(19)21-10-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19)
InChIKeyAQMGALGFORBUPG-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.44
Rot. Bonds11

About hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate

hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 91725573) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID91725573
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namehexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CC(C)C)C(=O)OCCCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-8-9-11-20-15(18)14(12-13(3)4)17-16(19)21-10-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19)
InChIKeyAQMGALGFORBUPG-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.44
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 hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate (CID 91725573) is hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CC(C)C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is AQMGALGFORBUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-7-8-9-11-20-15(18)14(12-13(3)4)17-16(19)21-10-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19).
What are the key properties of hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 299.41 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methyl-2-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).