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

C24H45NO5 — CID 91725948

IUPACpentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(26)22(18-5-2)25-24(27)30-21-20-28-3/h5,22H,2,4,6-21H2,1,3H3,(H,25,27)
InChIKeyDTGMUFGDBDPMLU-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.94
Rot. Bonds21

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

pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate (PubChem CID 91725948) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
PubChem CID91725948
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Namepentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(26)22(18-5-2)25-24(27)30-21-20-28-3/h5,22H,2,4,6-21H2,1,3H3,(H,25,27)
InChIKeyDTGMUFGDBDPMLU-UHFFFAOYSA-N
XLogP5.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.94
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

heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
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 pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate (CID 91725948) is pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
The InChIKey is DTGMUFGDBDPMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(26)22(18-5-2)25-24(27)30-21-20-28-3/h5,22H,2,4,6-21H2,1,3H3,(H,25,27).
What are the key properties of pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate?
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate has a molecular weight of 427.63 g/mol, XLogP of 5.94, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).