1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid

C16H28O5 — CID 11358503

IUPAC1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid
SMILESCOCCC(CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyKYFKJKHRTNOCDM-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid

1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid (PubChem CID 11358503) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid
PubChem CID11358503
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid
SMILESCOCCC(CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyKYFKJKHRTNOCDM-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid (CID 11358503) is 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid is COCCC(CC1(C(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid?
The InChIKey is KYFKJKHRTNOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-15(2,3)21-13(17)12(7-10-20-4)11-16(14(18)19)8-5-6-9-16/h12H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid?
1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid has a molecular weight of 300.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11358503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).