pentyl 2-(octoxycarbonylamino)pent-4-enoate

C19H35NO4 — CID 91736081

IUPACpentyl 2-(octoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCCCC)C(=O)OCCCCC
InChIInChI=1S/C19H35NO4/c1-4-7-9-10-11-13-16-24-19(22)20-17(14-6-3)18(21)23-15-12-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,20,22)
InChIKeyVNWIARAIPGKTFX-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.75
Rot. Bonds15

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

pentyl 2-(octoxycarbonylamino)pent-4-enoate (PubChem CID 91736081) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is pentyl 2-(octoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(octoxycarbonylamino)pent-4-enoate
PubChem CID91736081
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namepentyl 2-(octoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCCCC)C(=O)OCCCCC
InChIInChI=1S/C19H35NO4/c1-4-7-9-10-11-13-16-24-19(22)20-17(14-6-3)18(21)23-15-12-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,20,22)
InChIKeyVNWIARAIPGKTFX-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.75
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'}

Analyze pentyl 2-(octoxycarbonylamino)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

Related Compounds

pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(octoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentyl 2-(octoxycarbonylamino)pent-4-enoate (CID 91736081) is pentyl 2-(octoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentyl 2-(octoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentyl 2-(octoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCCCCCC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(octoxycarbonylamino)pent-4-enoate?
The InChIKey is VNWIARAIPGKTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-4-7-9-10-11-13-16-24-19(22)20-17(14-6-3)18(21)23-15-12-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,20,22).
What are the key properties of pentyl 2-(octoxycarbonylamino)pent-4-enoate?
pentyl 2-(octoxycarbonylamino)pent-4-enoate has a molecular weight of 341.49 g/mol, XLogP of 4.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(octoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91736081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).