methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

C21H35NO3 — CID 135009408

IUPACmethyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCCCC[C@@]1(N)C=CC(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-9-12-16-21(22)17-15-19(23)18(21)13-10-7-8-11-14-20(24)25-2/h13,15,17H,3-12,14,16,22H2,1-2H3/t21-/m1/s1
InChIKeyPYHBKWDLQQPTQQ-OAQYLSRUSA-N
MW349.52 g/mol
LogP4.62
Rot. Bonds13

About methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 135009408) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID135009408
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Namemethyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCCCCC[C@@]1(N)C=CC(=O)C1=CCCCCCC(=O)OC
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-9-12-16-21(22)17-15-19(23)18(21)13-10-7-8-11-14-20(24)25-2/h13,15,17H,3-12,14,16,22H2,1-2H3/t21-/m1/s1
InChIKeyPYHBKWDLQQPTQQ-OAQYLSRUSA-N
XLogP4.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate with MolForge

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Related Compounds

methyl 8-[(1S,5E)-1-hydroxy-4-oxo-5-[(Z)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 163005404
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 135009408) is methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCCCC[C@@]1(N)C=CC(=O)C1=CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is PYHBKWDLQQPTQQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-4-5-6-9-12-16-21(22)17-15-19(23)18(21)13-10-7-8-11-14-20(24)25-2/h13,15,17H,3-12,14,16,22H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 349.52 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 135009408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).