(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate

C15H22O6 — CID 58988301

IUPAC(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate
SMILESCC(=O)C(O)C(O)C(=O)OC1CC(C)(C)C(C)=C(C)C1=O
InChIInChI=1S/C15H22O6/c1-7-8(2)15(4,5)6-10(11(7)17)21-14(20)13(19)12(18)9(3)16/h10,12-13,18-19H,6H2,1-5H3
InChIKeyMHJQIEMVBDSWKG-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.54
Rot. Bonds4

About (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate

(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate (PubChem CID 58988301) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate.

Molecular Properties

Compound Name(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate
PubChem CID58988301
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate
SMILESCC(=O)C(O)C(O)C(=O)OC1CC(C)(C)C(C)=C(C)C1=O
InChIInChI=1S/C15H22O6/c1-7-8(2)15(4,5)6-10(11(7)17)21-14(20)13(19)12(18)9(3)16/h10,12-13,18-19H,6H2,1-5H3
InChIKeyMHJQIEMVBDSWKG-UHFFFAOYSA-N
XLogP0.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate?
The IUPAC name of (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate (CID 58988301) is (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate.
What is the SMILES notation for (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate?
The canonical SMILES for (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate is CC(=O)C(O)C(O)C(=O)OC1CC(C)(C)C(C)=C(C)C1=O.
What is the InChIKey of (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate?
The InChIKey is MHJQIEMVBDSWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-7-8(2)15(4,5)6-10(11(7)17)21-14(20)13(19)12(18)9(3)16/h10,12-13,18-19H,6H2,1-5H3.
What are the key properties of (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate?
(3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate has a molecular weight of 298.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,5-tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate is sourced from PubChem (CID 58988301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).