2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

C22H34O6 — CID 15909108

IUPAC2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(O)(C2(O)C(=O)C(CCCC)=C2OC(C)C)C1=O
InChIInChI=1S/C22H34O6/c1-7-9-11-15-17(23)21(25,19(15)27-13(3)4)22(26)18(24)16(12-10-8-2)20(22)28-14(5)6/h13-14,25-26H,7-12H2,1-6H3
InChIKeyINSZSTNFKJLMEQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.35
Rot. Bonds11

About 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 15909108) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID15909108
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(O)(C2(O)C(=O)C(CCCC)=C2OC(C)C)C1=O
InChIInChI=1S/C22H34O6/c1-7-9-11-15-17(23)21(25,19(15)27-13(3)4)22(26)18(24)16(12-10-8-2)20(22)28-14(5)6/h13-14,25-26H,7-12H2,1-6H3
InChIKeyINSZSTNFKJLMEQ-UHFFFAOYSA-N
XLogP3.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one (CID 15909108) is 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC1=C(OC(C)C)C(O)(C2(O)C(=O)C(CCCC)=C2OC(C)C)C1=O.
What is the InChIKey of 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is INSZSTNFKJLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-7-9-11-15-17(23)21(25,19(15)27-13(3)4)22(26)18(24)16(12-10-8-2)20(22)28-14(5)6/h13-14,25-26H,7-12H2,1-6H3.
What are the key properties of 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 394.51 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-butyl-1-hydroxy-4-oxo-2-propan-2-yloxycyclobut-2-en-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 15909108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).