methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate

C10H16O4 — CID 135039280

IUPACmethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3
InChIKeyXSGRATIVKWPVLB-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.53
Rot. Bonds1

About methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate

methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate (PubChem CID 135039280) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
PubChem CID135039280
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3
InChIKeyXSGRATIVKWPVLB-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate (CID 135039280) is methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate is COC(=O)C1(C)C(=O)CC(C)(C)C1O.
What is the InChIKey of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is XSGRATIVKWPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3.
What are the key properties of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 135039280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).