methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate

C15H24O4 — CID 162894993

IUPACmethyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate
SMILESCOC(=O)CC[C@@H](C=C1C(=O)CC[C@]1(C)O)C(C)C
InChIInChI=1S/C15H24O4/c1-10(2)11(5-6-14(17)19-4)9-12-13(16)7-8-15(12,3)18/h9-11,18H,5-8H2,1-4H3/t11-,15-/m0/s1
InChIKeyLBKYKMRIFPZXPI-NHYWBVRUSA-N
MW268.35 g/mol
LogP2.25
Rot. Bonds5

About methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate

methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate (PubChem CID 162894993) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate
PubChem CID162894993
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate
SMILESCOC(=O)CC[C@@H](C=C1C(=O)CC[C@]1(C)O)C(C)C
InChIInChI=1S/C15H24O4/c1-10(2)11(5-6-14(17)19-4)9-12-13(16)7-8-15(12,3)18/h9-11,18H,5-8H2,1-4H3/t11-,15-/m0/s1
InChIKeyLBKYKMRIFPZXPI-NHYWBVRUSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate?
The IUPAC name of methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate (CID 162894993) is methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate.
What is the SMILES notation for methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate?
The canonical SMILES for methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate is COC(=O)CC[C@@H](C=C1C(=O)CC[C@]1(C)O)C(C)C.
What is the InChIKey of methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate?
The InChIKey is LBKYKMRIFPZXPI-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(2)11(5-6-14(17)19-4)9-12-13(16)7-8-15(12,3)18/h9-11,18H,5-8H2,1-4H3/t11-,15-/m0/s1.
What are the key properties of methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate?
methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate has a molecular weight of 268.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[(2S)-2-hydroxy-2-methyl-5-oxocyclopentylidene]methyl]-5-methylhexanoate is sourced from PubChem (CID 162894993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).