pentyl 2-(hexoxycarbonylamino)pent-4-enoate

C17H31NO4 — CID 91691970

IUPACpentyl 2-(hexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCC)C(=O)OCCCCC
InChIInChI=1S/C17H31NO4/c1-4-7-9-11-14-22-17(20)18-15(12-6-3)16(19)21-13-10-8-5-2/h6,15H,3-5,7-14H2,1-2H3,(H,18,20)
InChIKeyOPPAHBLNEHQMSM-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.97
Rot. Bonds13

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

pentyl 2-(hexoxycarbonylamino)pent-4-enoate (PubChem CID 91691970) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is pentyl 2-(hexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(hexoxycarbonylamino)pent-4-enoate
PubChem CID91691970
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namepentyl 2-(hexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCCCC)C(=O)OCCCCC
InChIInChI=1S/C17H31NO4/c1-4-7-9-11-14-22-17(20)18-15(12-6-3)16(19)21-13-10-8-5-2/h6,15H,3-5,7-14H2,1-2H3,(H,18,20)
InChIKeyOPPAHBLNEHQMSM-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.97
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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Related Compounds

pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
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
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(hexoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentyl 2-(hexoxycarbonylamino)pent-4-enoate (CID 91691970) is pentyl 2-(hexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentyl 2-(hexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentyl 2-(hexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCCCC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(hexoxycarbonylamino)pent-4-enoate?
The InChIKey is OPPAHBLNEHQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-7-9-11-14-22-17(20)18-15(12-6-3)16(19)21-13-10-8-5-2/h6,15H,3-5,7-14H2,1-2H3,(H,18,20).
What are the key properties of pentyl 2-(hexoxycarbonylamino)pent-4-enoate?
pentyl 2-(hexoxycarbonylamino)pent-4-enoate has a molecular weight of 313.44 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(hexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).