2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid

C13H24O4 — CID 114999950

IUPAC2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)(OC1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24O4/c1-13(12(14)15,9-10-16-2)17-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyCOOVNCWQCXAONB-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.61
Rot. Bonds6

About 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid

2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid (PubChem CID 114999950) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid
PubChem CID114999950
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid
SMILESCOCCC(C)(OC1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24O4/c1-13(12(14)15,9-10-16-2)17-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyCOOVNCWQCXAONB-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyloxy-3-methoxy-2-methylpropanoic acid
CID 114997758
2-cyclopentyloxy-2,5-dimethylhexanoic acid
CID 114988575
2-cyclobutyloxy-2,4-dimethylpentanoic acid
CID 114995104
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
CID 89371229
2-cyclohexyloxy-2-cyclopropylpropanoic acid
CID 82238646
4-methoxy-2-methyl-2-(oxan-4-ylmethoxy)butanoic acid
CID 114999724
S-(2-methoxyethyl) 2-cyclopentyloxy-2-methylpropanethioate
CID 89371225
2-cyclopentyloxy-2-ethylbutanoic acid
CID 114987710
2-(2-cyclopentylethylamino)-4-methoxy-2-methylbutanoic acid
CID 115001166
2-methoxyethoxycyclohexane
CID 20550469
4-methoxy-2-(4-methoxypiperidin-1-yl)-2-methylbutanoic acid
CID 115000019
2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289132

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid?
The IUPAC name of 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid (CID 114999950) is 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid.
What is the SMILES notation for 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid?
The canonical SMILES for 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid is COCCC(C)(OC1CCCCCC1)C(=O)O.
What is the InChIKey of 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid?
The InChIKey is COOVNCWQCXAONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-13(12(14)15,9-10-16-2)17-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid?
2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxy-4-methoxy-2-methylbutanoic acid is sourced from PubChem (CID 114999950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).