4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid

C20H32O5 — CID 11110953

IUPAC4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
SMILESCCCCCCC1CC(OC(C)(C)C)OC2=C1C(=O)CC(C(=O)O)C2
InChIInChI=1S/C20H32O5/c1-5-6-7-8-9-13-12-17(25-20(2,3)4)24-16-11-14(19(22)23)10-15(21)18(13)16/h13-14,17H,5-12H2,1-4H3,(H,22,23)
InChIKeyGSFBWZXWWREALL-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.45
Rot. Bonds7

About 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid

4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid (PubChem CID 11110953) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid.

Molecular Properties

Compound Name4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
PubChem CID11110953
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
SMILESCCCCCCC1CC(OC(C)(C)C)OC2=C1C(=O)CC(C(=O)O)C2
InChIInChI=1S/C20H32O5/c1-5-6-7-8-9-13-12-17(25-20(2,3)4)24-16-11-14(19(22)23)10-15(21)18(13)16/h13-14,17H,5-12H2,1-4H3,(H,22,23)
InChIKeyGSFBWZXWWREALL-UHFFFAOYSA-N
XLogP4.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
CID 21342029
4-Methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 21342030
5-Oxo-4-propyl-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 9795693
[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate
CID 101136221
[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
CID 102160149
(4R)-4-heptyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 102396305
(4R)-4-decyl-2-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 102396306
(4R)-4-heptyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396315
(4R)-4-decyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396316
(3R)-3-hexyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102454113

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The IUPAC name of 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid (CID 11110953) is 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid.
What is the SMILES notation for 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The canonical SMILES for 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid is CCCCCCC1CC(OC(C)(C)C)OC2=C1C(=O)CC(C(=O)O)C2.
What is the InChIKey of 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The InChIKey is GSFBWZXWWREALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-5-6-7-8-9-13-12-17(25-20(2,3)4)24-16-11-14(19(22)23)10-15(21)18(13)16/h13-14,17H,5-12H2,1-4H3,(H,22,23).
What are the key properties of 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid is sourced from PubChem (CID 11110953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).