2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid

C14H22O6 — CID 121208309

IUPAC2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(CC(=O)O)C1
InChIInChI=1S/C14H22O6/c1-8(2)19-12(17)14(13(18)20-9(3)4)6-10(7-14)5-11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyYUWVXLMVRJLVDN-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.76
Rot. Bonds6

About 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid

2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid (PubChem CID 121208309) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid
PubChem CID121208309
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(CC(=O)O)C1
InChIInChI=1S/C14H22O6/c1-8(2)19-12(17)14(13(18)20-9(3)4)6-10(7-14)5-11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)
InChIKeyYUWVXLMVRJLVDN-UHFFFAOYSA-N
XLogP1.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid?
The IUPAC name of 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid (CID 121208309) is 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid is CC(C)OC(=O)C1(C(=O)OC(C)C)CC(CC(=O)O)C1.
What is the InChIKey of 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid?
The InChIKey is YUWVXLMVRJLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(2)19-12(17)14(13(18)20-9(3)4)6-10(7-14)5-11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid?
2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid has a molecular weight of 286.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid is sourced from PubChem (CID 121208309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).