3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one

C28H46O5 — CID 118050122

IUPAC3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)C(O)C(OC(C1=C(C)CCC(C)C1(C)C)C(O)C(C)=O)C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C28H46O5/c1-15-11-13-17(3)27(7,8)21(15)25(23(31)19(5)29)33-26(24(32)20(6)30)22-16(2)12-14-18(4)28(22,9)10/h17-18,23-26,31-32H,11-14H2,1-10H3
InChIKeyFPQCWRMMLRPOJJ-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.19
Rot. Bonds8

About 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one

3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one (PubChem CID 118050122) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one
PubChem CID118050122
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)C(O)C(OC(C1=C(C)CCC(C)C1(C)C)C(O)C(C)=O)C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C28H46O5/c1-15-11-13-17(3)27(7,8)21(15)25(23(31)19(5)29)33-26(24(32)20(6)30)22-16(2)12-14-18(4)28(22,9)10/h17-18,23-26,31-32H,11-14H2,1-10H3
InChIKeyFPQCWRMMLRPOJJ-UHFFFAOYSA-N
XLogP5.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one?
The IUPAC name of 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one (CID 118050122) is 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one is CC(=O)C(O)C(OC(C1=C(C)CCC(C)C1(C)C)C(O)C(C)=O)C1=C(C)CCC(C)C1(C)C.
What is the InChIKey of 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one?
The InChIKey is FPQCWRMMLRPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-15-11-13-17(3)27(7,8)21(15)25(23(31)19(5)29)33-26(24(32)20(6)30)22-16(2)12-14-18(4)28(22,9)10/h17-18,23-26,31-32H,11-14H2,1-10H3.
What are the key properties of 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one?
3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one has a molecular weight of 462.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-hydroxy-3-oxo-1-(2,5,6,6-tetramethylcyclohexen-1-yl)butoxy]-4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one is sourced from PubChem (CID 118050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).