1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid

C13H22O4 — CID 11010130

IUPAC1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-10(14)6-9-13(11(15)16)7-4-5-8-13/h4-9H2,1-3H3,(H,15,16)
InChIKeyJAUBCYCVUWXGRK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid (PubChem CID 11010130) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
PubChem CID11010130
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC1(C(=O)O)CCCC1
InChIInChI=1S/C13H22O4/c1-12(2,3)17-10(14)6-9-13(11(15)16)7-4-5-8-13/h4-9H2,1-3H3,(H,15,16)
InChIKeyJAUBCYCVUWXGRK-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid (CID 11010130) is 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)CCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
The InChIKey is JAUBCYCVUWXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)17-10(14)6-9-13(11(15)16)7-4-5-8-13/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11010130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).