[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate

C15H24O5 — CID 45360085

IUPAC[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C
InChIInChI=1S/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3
InChIKeyLBZXZXIGWNHGTB-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.08
Rot. Bonds5

About [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate

[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate (PubChem CID 45360085) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
PubChem CID45360085
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C
InChIInChI=1S/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3
InChIKeyLBZXZXIGWNHGTB-UHFFFAOYSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate?
The IUPAC name of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate (CID 45360085) is [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate.
What is the SMILES notation for [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate?
The canonical SMILES for [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate is CC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C.
What is the InChIKey of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate?
The InChIKey is LBZXZXIGWNHGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-8(2)5-12(18)20-15-13(9(3)4)11(17)6-10(7-16)14(15)19/h6,8-9,11,13,15-17H,5,7H2,1-4H3.
What are the key properties of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate?
[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate has a molecular weight of 284.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate is sourced from PubChem (CID 45360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).