4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C14H24O4 — CID 14140278

IUPAC4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-14(16)12(15)11(17-9(2)3)13(14)18-10(4)5/h9-10,16H,6-8H2,1-5H3
InChIKeyBRVPJDSMLAPXHZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.55
Rot. Bonds7

About 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 14140278) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID14140278
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-14(16)12(15)11(17-9(2)3)13(14)18-10(4)5/h9-10,16H,6-8H2,1-5H3
InChIKeyBRVPJDSMLAPXHZ-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 14140278) is 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CCCCC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is BRVPJDSMLAPXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-8-14(16)12(15)11(17-9(2)3)13(14)18-10(4)5/h9-10,16H,6-8H2,1-5H3.
What are the key properties of 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 256.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 14140278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).