(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate

C10H18O3 — CID 518074

IUPAC(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate
SMILESCC(=O)OC1C(C)(C)C(O)C1(C)C
InChIInChI=1S/C10H18O3/c1-6(11)13-8-9(2,3)7(12)10(8,4)5/h7-8,12H,1-5H3
InChIKeyVPAHAVKFSSDLPN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.35
Rot. Bonds1

About (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate

(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate (PubChem CID 518074) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate
PubChem CID518074
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate
SMILESCC(=O)OC1C(C)(C)C(O)C1(C)C
InChIInChI=1S/C10H18O3/c1-6(11)13-8-9(2,3)7(12)10(8,4)5/h7-8,12H,1-5H3
InChIKeyVPAHAVKFSSDLPN-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate?
The IUPAC name of (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate (CID 518074) is (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate.
What is the SMILES notation for (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate?
The canonical SMILES for (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate is CC(=O)OC1C(C)(C)C(O)C1(C)C.
What is the InChIKey of (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate?
The InChIKey is VPAHAVKFSSDLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(11)13-8-9(2,3)7(12)10(8,4)5/h7-8,12H,1-5H3.
What are the key properties of (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate?
(3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate has a molecular weight of 186.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2,4,4-tetramethylcyclobutyl) acetate is sourced from PubChem (CID 518074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).