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

C16H26O5 — CID 45359639

IUPAC[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C
InChIInChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3
InChIKeyBUOADWXGPJXKRM-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.47
Rot. Bonds6

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

[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate (PubChem CID 45359639) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
PubChem CID45359639
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C
InChIInChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3
InChIKeyBUOADWXGPJXKRM-UHFFFAOYSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.47
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-methylpentanoate?
The IUPAC name of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate (CID 45359639) is [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate.
What is the SMILES notation for [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate?
The canonical SMILES for [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate is CCC(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-methylpentanoate?
The InChIKey is BUOADWXGPJXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3.
What are the key properties of [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate?
[5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 1.47, 6 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-methylpentanoate is sourced from PubChem (CID 45359639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).