3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid

C22H34O4 — CID 66749694

IUPAC3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
SMILESCCCCCCCCC(C)C1CCc2cc(OCCC(=O)O)ccc2O1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-17(2)20-12-10-18-16-19(11-13-21(18)26-20)25-15-14-22(23)24/h11,13,16-17,20H,3-10,12,14-15H2,1-2H3,(H,23,24)
InChIKeyCEJJDWRTTQJAHQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.62
Rot. Bonds12

About 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid

3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid (PubChem CID 66749694) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
PubChem CID66749694
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
SMILESCCCCCCCCC(C)C1CCc2cc(OCCC(=O)O)ccc2O1
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-17(2)20-12-10-18-16-19(11-13-21(18)26-20)25-15-14-22(23)24/h11,13,16-17,20H,3-10,12,14-15H2,1-2H3,(H,23,24)
InChIKeyCEJJDWRTTQJAHQ-UHFFFAOYSA-N
XLogP5.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid?
The IUPAC name of 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid (CID 66749694) is 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid is CCCCCCCCC(C)C1CCc2cc(OCCC(=O)O)ccc2O1.
What is the InChIKey of 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid?
The InChIKey is CEJJDWRTTQJAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-17(2)20-12-10-18-16-19(11-13-21(18)26-20)25-15-14-22(23)24/h11,13,16-17,20H,3-10,12,14-15H2,1-2H3,(H,23,24).
What are the key properties of 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid?
3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid is sourced from PubChem (CID 66749694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).