methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate

C16H20O6 — CID 6495136

IUPACmethyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C16H20O6/c1-22-14(21)8-9(15-10(17)4-2-5-11(15)18)16-12(19)6-3-7-13(16)20/h9,17,19H,2-8H2,1H3
InChIKeyQJHHMWOWLPPNSD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.30
Rot. Bonds4

About methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate

methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate (PubChem CID 6495136) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
PubChem CID6495136
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
SMILESCOC(=O)CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C16H20O6/c1-22-14(21)8-9(15-10(17)4-2-5-11(15)18)16-12(19)6-3-7-13(16)20/h9,17,19H,2-8H2,1H3
InChIKeyQJHHMWOWLPPNSD-UHFFFAOYSA-N
XLogP2.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate?
The IUPAC name of methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate (CID 6495136) is methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate is COC(=O)CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O.
What is the InChIKey of methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate?
The InChIKey is QJHHMWOWLPPNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-22-14(21)8-9(15-10(17)4-2-5-11(15)18)16-12(19)6-3-7-13(16)20/h9,17,19H,2-8H2,1H3.
What are the key properties of methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate?
methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate has a molecular weight of 308.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 6495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).