heptadecyl 2-(butoxycarbonylamino)pent-4-enoate

C27H51NO4 — CID 91725443

IUPACheptadecyl 2-(butoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-6-3)28-27(30)32-23-8-5-2/h6,25H,3-5,7-24H2,1-2H3,(H,28,30)
InChIKeyFIPFIZXXIVMXNR-UHFFFAOYSA-N
MW453.71 g/mol
LogP7.87
Rot. Bonds23

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

heptadecyl 2-(butoxycarbonylamino)pent-4-enoate (PubChem CID 91725443) has the molecular formula C27H51NO4 and a molecular weight of 453.71 g/mol. Its IUPAC name is heptadecyl 2-(butoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptadecyl 2-(butoxycarbonylamino)pent-4-enoate
PubChem CID91725443
Molecular FormulaC27H51NO4
Molecular Weight453.71 g/mol
Exact Mass453.38
IUPAC Nameheptadecyl 2-(butoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-6-3)28-27(30)32-23-8-5-2/h6,25H,3-5,7-24H2,1-2H3,(H,28,30)
InChIKeyFIPFIZXXIVMXNR-UHFFFAOYSA-N
XLogP7.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.87
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

pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
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
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The IUPAC name of heptadecyl 2-(butoxycarbonylamino)pent-4-enoate (CID 91725443) is heptadecyl 2-(butoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for heptadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The canonical SMILES for heptadecyl 2-(butoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCCC)C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-(butoxycarbonylamino)pent-4-enoate?
The InChIKey is FIPFIZXXIVMXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)25(22-6-3)28-27(30)32-23-8-5-2/h6,25H,3-5,7-24H2,1-2H3,(H,28,30).
What are the key properties of heptadecyl 2-(butoxycarbonylamino)pent-4-enoate?
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate has a molecular weight of 453.71 g/mol, XLogP of 7.87, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(butoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91725443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).