4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid

C14H22O5 — CID 70400205

IUPAC4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
SMILESCC1=CCC(C(C)(C)O)CC1OC(=O)CCC(=O)O
InChIInChI=1S/C14H22O5/c1-9-4-5-10(14(2,3)18)8-11(9)19-13(17)7-6-12(15)16/h4,10-11,18H,5-8H2,1-3H3,(H,15,16)
InChIKeyNJEWVENKFOLHQN-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.89
Rot. Bonds5

About 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid

4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid (PubChem CID 70400205) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
PubChem CID70400205
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
SMILESCC1=CCC(C(C)(C)O)CC1OC(=O)CCC(=O)O
InChIInChI=1S/C14H22O5/c1-9-4-5-10(14(2,3)18)8-11(9)19-13(17)7-6-12(15)16/h4,10-11,18H,5-8H2,1-3H3,(H,15,16)
InChIKeyNJEWVENKFOLHQN-UHFFFAOYSA-N
XLogP1.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid (CID 70400205) is 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid is CC1=CCC(C(C)(C)O)CC1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid?
The InChIKey is NJEWVENKFOLHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-9-4-5-10(14(2,3)18)8-11(9)19-13(17)7-6-12(15)16/h4,10-11,18H,5-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid?
4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid has a molecular weight of 270.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 70400205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).