2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid

C16H28O4 — CID 70507907

IUPAC2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid
SMILESCCC(C)OC(=O)C(CCCCC1CCCC1)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-12(2)20-16(19)14(15(17)18)11-7-6-10-13-8-4-5-9-13/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyASJSFDZZCNGQBH-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.78
Rot. Bonds9

About 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid

2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid (PubChem CID 70507907) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid
PubChem CID70507907
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid
SMILESCCC(C)OC(=O)C(CCCCC1CCCC1)C(=O)O
InChIInChI=1S/C16H28O4/c1-3-12(2)20-16(19)14(15(17)18)11-7-6-10-13-8-4-5-9-13/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyASJSFDZZCNGQBH-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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A-Factor
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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid (CID 70507907) is 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid is CCC(C)OC(=O)C(CCCCC1CCCC1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid?
The InChIKey is ASJSFDZZCNGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-12(2)20-16(19)14(15(17)18)11-7-6-10-13-8-4-5-9-13/h12-14H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid?
2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-6-cyclopentylhexanoic acid is sourced from PubChem (CID 70507907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).