6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid

C10H18O4 — CID 14781330

IUPAC6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid
SMILESCC(CO)C1CCC(C)C(C(=O)O)O1
InChIInChI=1S/C10H18O4/c1-6-3-4-8(7(2)5-11)14-9(6)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyPFPVUHWFRLZEHZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.88
Rot. Bonds3

About 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid

6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid (PubChem CID 14781330) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid
PubChem CID14781330
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid
SMILESCC(CO)C1CCC(C)C(C(=O)O)O1
InChIInChI=1S/C10H18O4/c1-6-3-4-8(7(2)5-11)14-9(6)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyPFPVUHWFRLZEHZ-UHFFFAOYSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid (CID 14781330) is 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid is CC(CO)C1CCC(C)C(C(=O)O)O1.
What is the InChIKey of 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid?
The InChIKey is PFPVUHWFRLZEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-6-3-4-8(7(2)5-11)14-9(6)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid?
6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropan-2-yl)-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 14781330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).