2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid

C19H31NO6 — CID 54398683

IUPAC2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid
SMILESCOC(=O)CCCCCCC1=C[C@H](O)CC1=NOC(CC(C)C)C(=O)O
InChIInChI=1S/C19H31NO6/c1-13(2)10-17(19(23)24)26-20-16-12-15(21)11-14(16)8-6-4-5-7-9-18(22)25-3/h11,13,15,17,21H,4-10,12H2,1-3H3,(H,23,24)/t15-,17?/m0/s1
InChIKeyVLVNUFVBIMKQSN-MYJWUSKBSA-N
MW369.46 g/mol
LogP3.06
Rot. Bonds12

About 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid

2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid (PubChem CID 54398683) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid
PubChem CID54398683
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid
SMILESCOC(=O)CCCCCCC1=C[C@H](O)CC1=NOC(CC(C)C)C(=O)O
InChIInChI=1S/C19H31NO6/c1-13(2)10-17(19(23)24)26-20-16-12-15(21)11-14(16)8-6-4-5-7-9-18(22)25-3/h11,13,15,17,21H,4-10,12H2,1-3H3,(H,23,24)/t15-,17?/m0/s1
InChIKeyVLVNUFVBIMKQSN-MYJWUSKBSA-N
XLogP3.06
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid?
The IUPAC name of 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid (CID 54398683) is 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid is COC(=O)CCCCCCC1=C[C@H](O)CC1=NOC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid?
The InChIKey is VLVNUFVBIMKQSN-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H31NO6/c1-13(2)10-17(19(23)24)26-20-16-12-15(21)11-14(16)8-6-4-5-7-9-18(22)25-3/h11,13,15,17,21H,4-10,12H2,1-3H3,(H,23,24)/t15-,17?/m0/s1.
What are the key properties of 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid?
2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-hydroxy-2-(7-methoxy-7-oxoheptyl)cyclopent-2-en-1-ylidene]amino]oxy-4-methylpentanoic acid is sourced from PubChem (CID 54398683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).