pentadecyl 2-(butoxycarbonylamino)pent-4-enoate

C25H47NO4 — CID 91725441

IUPACpentadecyl 2-(butoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)23(20-6-3)26-25(28)30-21-8-5-2/h6,23H,3-5,7-22H2,1-2H3,(H,26,28)
InChIKeySRJABIJFZDOHAG-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.09
Rot. Bonds21

About pentadecyl 2-(butoxycarbonylamino)pent-4-enoate

pentadecyl 2-(butoxycarbonylamino)pent-4-enoate (PubChem CID 91725441) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is pentadecyl 2-(butoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentadecyl 2-(butoxycarbonylamino)pent-4-enoate
PubChem CID91725441
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namepentadecyl 2-(butoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)23(20-6-3)26-25(28)30-21-8-5-2/h6,23H,3-5,7-22H2,1-2H3,(H,26,28)
InChIKeySRJABIJFZDOHAG-UHFFFAOYSA-N
XLogP7.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.09
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

heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
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
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentadecyl 2-(butoxycarbonylamino)pent-4-enoate (CID 91725441) is pentadecyl 2-(butoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentadecyl 2-(butoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The InChIKey is SRJABIJFZDOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)23(20-6-3)26-25(28)30-21-8-5-2/h6,23H,3-5,7-22H2,1-2H3,(H,26,28).
What are the key properties of pentadecyl 2-(butoxycarbonylamino)pent-4-enoate?
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate has a molecular weight of 425.65 g/mol, XLogP of 7.09, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(butoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).