2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid

C21H26O6 — CID 154125263

IUPAC2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid
SMILESCCCCCCC(Oc1ccc2oc3c(c2c1)CCCC3)(C(=O)O)C(=O)O
InChIInChI=1S/C21H26O6/c1-2-3-4-7-12-21(19(22)23,20(24)25)27-14-10-11-18-16(13-14)15-8-5-6-9-17(15)26-18/h10-11,13H,2-9,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyLOKNQAJRNAVSBM-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.57
Rot. Bonds9

About 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid

2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid (PubChem CID 154125263) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid
PubChem CID154125263
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid
SMILESCCCCCCC(Oc1ccc2oc3c(c2c1)CCCC3)(C(=O)O)C(=O)O
InChIInChI=1S/C21H26O6/c1-2-3-4-7-12-21(19(22)23,20(24)25)27-14-10-11-18-16(13-14)15-8-5-6-9-17(15)26-18/h10-11,13H,2-9,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyLOKNQAJRNAVSBM-UHFFFAOYSA-N
XLogP4.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)octanoic acid
CID 154084767
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
N-ethoxy-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46536426
6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
CID 828334
6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
CID 154749681
N-methyl-N-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 78843878
N-(4-methoxyphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 3772122
methyl 2-[4-[2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetyl]oxyphenyl]acetate
CID 8868175
[4-(2-methoxyethyl)phenyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 8867276
2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
CID 70013134
4-methoxy-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
CID 24899449
N-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)-N-(thiophen-3-ylmethyl)acetamide
CID 27677867

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid?
The IUPAC name of 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid (CID 154125263) is 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid?
The canonical SMILES for 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid is CCCCCCC(Oc1ccc2oc3c(c2c1)CCCC3)(C(=O)O)C(=O)O.
What is the InChIKey of 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid?
The InChIKey is LOKNQAJRNAVSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-2-3-4-7-12-21(19(22)23,20(24)25)27-14-10-11-18-16(13-14)15-8-5-6-9-17(15)26-18/h10-11,13H,2-9,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid?
2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid has a molecular weight of 374.43 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propanedioic acid is sourced from PubChem (CID 154125263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).