1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid

C18H24O4 — CID 90985813

IUPAC1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C18H24O4/c1-3-4-10-18(17(20)21)11-6-9-15(18)22-16(19)14-8-5-7-13(2)12-14/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3,(H,20,21)
InChIKeyOUSGYDDBWJGOKR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.97
Rot. Bonds6

About 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid

1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid (PubChem CID 90985813) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
PubChem CID90985813
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCC1OC(=O)c1cccc(C)c1
InChIInChI=1S/C18H24O4/c1-3-4-10-18(17(20)21)11-6-9-15(18)22-16(19)14-8-5-7-13(2)12-14/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3,(H,20,21)
InChIKeyOUSGYDDBWJGOKR-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid?
The IUPAC name of 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid (CID 90985813) is 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid?
The canonical SMILES for 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid is CCCCC1(C(=O)O)CCCC1OC(=O)c1cccc(C)c1.
What is the InChIKey of 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid?
The InChIKey is OUSGYDDBWJGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-4-10-18(17(20)21)11-6-9-15(18)22-16(19)14-8-5-7-13(2)12-14/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid?
1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 90985813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).