3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid

C13H22O4 — CID 114533925

IUPAC3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(C(=O)O)C1CCCCCC1O
InChIInChI=1S/C13H22O4/c1-9-13(12(15)16,7-8-17-9)10-5-3-2-4-6-11(10)14/h9-11,14H,2-8H2,1H3,(H,15,16)
InChIKeyLSYMVHFLWDRCCJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds2

About 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid

3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid (PubChem CID 114533925) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid
PubChem CID114533925
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(C(=O)O)C1CCCCCC1O
InChIInChI=1S/C13H22O4/c1-9-13(12(15)16,7-8-17-9)10-5-3-2-4-6-11(10)14/h9-11,14H,2-8H2,1H3,(H,15,16)
InChIKeyLSYMVHFLWDRCCJ-UHFFFAOYSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-2-methyloxolane-3-carboxylic acid
CID 114533867
2-cyclopropyl-3-(2-hydroxycyclohexyl)oxolane-3-carboxylic acid
CID 104509198
2-methyl-3-(3-methylcyclohexyl)oxolane-3-carboxylic acid
CID 114533838
1-(2-hydroxycycloheptyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425753
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
1-(2-hydroxycycloheptyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428358
2-methyl-3-(2,2,5,5-tetramethyloxolan-3-yl)oxolane-3-carboxylic acid
CID 114621870
1-(2-hydroxycyclopentyl)cyclohexane-1-carboxylic acid
CID 79426205
3-(cyclopentylamino)-2-methyloxolane-3-carboxylic acid
CID 82719422
3-ethyl-1-(2-hydroxycycloheptyl)cyclopentane-1-carboxylic acid
CID 79429347
4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423249
2-methyl-3-(oxolan-2-ylmethyl)oxolane-3-carboxylic acid
CID 114533651

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid (CID 114533925) is 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid is CC1OCCC1(C(=O)O)C1CCCCCC1O.
What is the InChIKey of 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid?
The InChIKey is LSYMVHFLWDRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-13(12(15)16,7-8-17-9)10-5-3-2-4-6-11(10)14/h9-11,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid?
3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycycloheptyl)-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).