2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid

C15H18O4 — CID 12769812

IUPAC2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid
SMILESCCCC1CC(=O)c2cc(C(C)C(=O)O)ccc2O1
InChIInChI=1S/C15H18O4/c1-3-4-11-8-13(16)12-7-10(9(2)15(17)18)5-6-14(12)19-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyCQIMRMFCMFWLRZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid

2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid (PubChem CID 12769812) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid
PubChem CID12769812
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid
SMILESCCCC1CC(=O)c2cc(C(C)C(=O)O)ccc2O1
InChIInChI=1S/C15H18O4/c1-3-4-11-8-13(16)12-7-10(9(2)15(17)18)5-6-14(12)19-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyCQIMRMFCMFWLRZ-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid?
The IUPAC name of 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid (CID 12769812) is 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid.
What is the SMILES notation for 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid?
The canonical SMILES for 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid is CCCC1CC(=O)c2cc(C(C)C(=O)O)ccc2O1.
What is the InChIKey of 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid?
The InChIKey is CQIMRMFCMFWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-11-8-13(16)12-7-10(9(2)15(17)18)5-6-14(12)19-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid?
2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-propyl-2,3-dihydrochromen-6-yl)propanoic acid is sourced from PubChem (CID 12769812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).