4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid

C23H30O5 — CID 68980755

IUPAC4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C23H30O5/c1-4-5-12-23(2,3)15-13-18-22(16-8-6-7-9-17(16)27-18)19(14-15)28-21(26)11-10-20(24)25/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,25)
InChIKeyHKZXVDVDTKKQQU-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.12
Rot. Bonds7

About 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid

4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 68980755) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID68980755
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)c2c(c1)OC1CCCCC21
InChIInChI=1S/C23H30O5/c1-4-5-12-23(2,3)15-13-18-22(16-8-6-7-9-17(16)27-18)19(14-15)28-21(26)11-10-20(24)25/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,25)
InChIKeyHKZXVDVDTKKQQU-UHFFFAOYSA-N
XLogP5.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid (CID 68980755) is 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid is CCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)c2c(c1)OC1CCCCC21.
What is the InChIKey of 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is HKZXVDVDTKKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-4-5-12-23(2,3)15-13-18-22(16-8-6-7-9-17(16)27-18)19(14-15)28-21(26)11-10-20(24)25/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid?
4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 386.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylhexan-2-yl)-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68980755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).