3-(cyclobutylmethoxy)-4-methylbenzoic acid

C13H16O3 — CID 65458690

IUPAC3-(cyclobutylmethoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC1CCC1
InChIInChI=1S/C13H16O3/c1-9-5-6-11(13(14)15)7-12(9)16-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,14,15)
InChIKeyRKQNHRMAEAZVLT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.87
Rot. Bonds4

About 3-(cyclobutylmethoxy)-4-methylbenzoic acid

3-(cyclobutylmethoxy)-4-methylbenzoic acid (PubChem CID 65458690) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(cyclobutylmethoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(cyclobutylmethoxy)-4-methylbenzoic acid
PubChem CID65458690
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(cyclobutylmethoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC1CCC1
InChIInChI=1S/C13H16O3/c1-9-5-6-11(13(14)15)7-12(9)16-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,14,15)
InChIKeyRKQNHRMAEAZVLT-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
3-(cyclohexylmethoxy)-4-methylbenzohydrazide
CID 163359298
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
2-(cyclobutylmethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81004753
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
3-[[2-(cyclopropylmethoxy)-4-methoxybenzoyl]amino]-4-methylbenzoic acid
CID 120686897
3-(cyclohexylmethoxy)-4-methylaniline
CID 43520190
2-(cyclopropylmethoxy)-1,4-dimethylbenzene
CID 160770501
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(cyclobutylmethoxy)-4-methylbenzoic acid (CID 65458690) is 3-(cyclobutylmethoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(cyclobutylmethoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(cyclobutylmethoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCC1CCC1.
What is the InChIKey of 3-(cyclobutylmethoxy)-4-methylbenzoic acid?
The InChIKey is RKQNHRMAEAZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-5-6-11(13(14)15)7-12(9)16-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,14,15).
What are the key properties of 3-(cyclobutylmethoxy)-4-methylbenzoic acid?
3-(cyclobutylmethoxy)-4-methylbenzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethoxy)-4-methylbenzoic acid is sourced from PubChem (CID 65458690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).