methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate

C21H36O4 — CID 601683

IUPACmethyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate
SMILESCCCCCC1=C(CCC(O)CCCCCCC(=O)OC)CCC1=O
InChIInChI=1S/C21H36O4/c1-3-4-7-11-19-17(14-16-20(19)23)13-15-18(22)10-8-5-6-9-12-21(24)25-2/h18,22H,3-16H2,1-2H3
InChIKeyPYBRHKRHOGSFCS-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.88
Rot. Bonds14

About methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate

methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate (PubChem CID 601683) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate
PubChem CID601683
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate
SMILESCCCCCC1=C(CCC(O)CCCCCCC(=O)OC)CCC1=O
InChIInChI=1S/C21H36O4/c1-3-4-7-11-19-17(14-16-20(19)23)13-15-18(22)10-8-5-6-9-12-21(24)25-2/h18,22H,3-16H2,1-2H3
InChIKeyPYBRHKRHOGSFCS-UHFFFAOYSA-N
XLogP4.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate?
The IUPAC name of methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate (CID 601683) is methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate.
What is the SMILES notation for methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate?
The canonical SMILES for methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate is CCCCCC1=C(CCC(O)CCCCCCC(=O)OC)CCC1=O.
What is the InChIKey of methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate?
The InChIKey is PYBRHKRHOGSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-7-11-19-17(14-16-20(19)23)13-15-18(22)10-8-5-6-9-12-21(24)25-2/h18,22H,3-16H2,1-2H3.
What are the key properties of methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate?
methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate has a molecular weight of 352.52 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-10-(3-oxo-2-pentylcyclopenten-1-yl)decanoate is sourced from PubChem (CID 601683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).