11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide

C37H64N2O6 — CID 78045854

IUPAC11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
SMILESO=C(C=CCCCCCCCCOC1CCCCO1)NC1CCC(NC(=O)C=CCCCCCCCCOC2CCCCO2)C1
InChIInChI=1S/C37H64N2O6/c40-34(21-13-9-5-1-3-7-11-17-27-42-36-23-15-19-29-44-36)38-32-25-26-33(31-32)39-35(41)22-14-10-6-2-4-8-12-18-28-43-37-24-16-20-30-45-37/h13-14,21-22,32-33,36-37H,1-12,15-20,23-31H2,(H,38,40)(H,39,41)
InChIKeyNMEZGWFQVJLHRC-UHFFFAOYSA-N
MW632.93 g/mol
LogP7.80
Rot. Bonds24

About 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide

11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide (PubChem CID 78045854) has the molecular formula C37H64N2O6 and a molecular weight of 632.93 g/mol. Its IUPAC name is 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide.

Molecular Properties

Compound Name11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
PubChem CID78045854
Molecular FormulaC37H64N2O6
Molecular Weight632.93 g/mol
Exact Mass632.48
IUPAC Name11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
SMILESO=C(C=CCCCCCCCCOC1CCCCO1)NC1CCC(NC(=O)C=CCCCCCCCCOC2CCCCO2)C1
InChIInChI=1S/C37H64N2O6/c40-34(21-13-9-5-1-3-7-11-17-27-42-36-23-15-19-29-44-36)38-32-25-26-33(31-32)39-35(41)22-14-10-6-2-4-8-12-18-28-43-37-24-16-20-30-45-37/h13-14,21-22,32-33,36-37H,1-12,15-20,23-31H2,(H,38,40)(H,39,41)
InChIKeyNMEZGWFQVJLHRC-UHFFFAOYSA-N
XLogP7.80
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide with MolForge

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Related Compounds

18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
CID 123842235
(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 90381690
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
(E)-N-[(1S,3R)-3-[[(E)-dec-2-enoyl]amino]cyclopentyl]dec-2-enamide
CID 144516859
7-(oxan-2-yloxy)hept-2-enal
CID 54196488
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-5-iodopent-4-enoxy]oxane
CID 11140994
2-[(9E)-dodeca-9,11-dienoxy]oxane
CID 10934423

Frequently Asked Questions

What is the IUPAC name of 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide?
The IUPAC name of 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide (CID 78045854) is 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide.
What is the SMILES notation for 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide?
The canonical SMILES for 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide is O=C(C=CCCCCCCCCOC1CCCCO1)NC1CCC(NC(=O)C=CCCCCCCCCOC2CCCCO2)C1.
What is the InChIKey of 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide?
The InChIKey is NMEZGWFQVJLHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O6/c40-34(21-13-9-5-1-3-7-11-17-27-42-36-23-15-19-29-44-36)38-32-25-26-33(31-32)39-35(41)22-14-10-6-2-4-8-12-18-28-43-37-24-16-20-30-45-37/h13-14,21-22,32-33,36-37H,1-12,15-20,23-31H2,(H,38,40)(H,39,41).
What are the key properties of 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide?
11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide has a molecular weight of 632.93 g/mol, XLogP of 7.80, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide is sourced from PubChem (CID 78045854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).