heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate

C26H49NO5 — CID 91725950

IUPACheptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-25(28)24(20-5-2)27-26(29)32-23-22-30-3/h5,24H,2,4,6-23H2,1,3H3,(H,27,29)
InChIKeyCPFKUBCUIWDBIU-UHFFFAOYSA-N
MW455.68 g/mol
LogP6.72
Rot. Bonds23

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

heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate (PubChem CID 91725950) has the molecular formula C26H49NO5 and a molecular weight of 455.68 g/mol. Its IUPAC name is heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
PubChem CID91725950
Molecular FormulaC26H49NO5
Molecular Weight455.68 g/mol
Exact Mass455.36
IUPAC Nameheptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-25(28)24(20-5-2)27-26(29)32-23-22-30-3/h5,24H,2,4,6-23H2,1,3H3,(H,27,29)
InChIKeyCPFKUBCUIWDBIU-UHFFFAOYSA-N
XLogP6.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The IUPAC name of heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate (CID 91725950) is heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The InChIKey is CPFKUBCUIWDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-25(28)24(20-5-2)27-26(29)32-23-22-30-3/h5,24H,2,4,6-23H2,1,3H3,(H,27,29).
What are the key properties of heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate has a molecular weight of 455.68 g/mol, XLogP of 6.72, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91725950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).