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Carboxyethyl-hydroxychroman

C12H14O4 — CID 67346634

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-hydroxy-3,4-dihydrochromen-2-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCc2ccccc2O1
InChIInChI=1S/C12H14O4/c13-11(14)6-8-12(15)7-5-9-3-1-2-4-10(9)16-12/h1-4,15H,5-8H2,(H,13,14)
InChIKeyBXPNBLFBKXWVDG-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.57
Rot. Bonds3

About Carboxyethyl-hydroxychroman

Carboxyethyl-hydroxychroman (PubChem CID 67346634) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4-dihydrochromen-2-yl)propanoic acid.

Molecular Properties

Compound NameCarboxyethyl-hydroxychroman
PubChem CID67346634
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2-hydroxy-3,4-dihydrochromen-2-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCc2ccccc2O1
InChIInChI=1S/C12H14O4/c13-11(14)6-8-12(15)7-5-9-3-1-2-4-10(9)16-12/h1-4,15H,5-8H2,(H,13,14)
InChIKeyBXPNBLFBKXWVDG-UHFFFAOYSA-N
XLogP1.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Carboxyethyl-hydroxychroman?
The IUPAC name of Carboxyethyl-hydroxychroman (CID 67346634) is 3-(2-hydroxy-3,4-dihydrochromen-2-yl)propanoic acid.
What is the SMILES notation for Carboxyethyl-hydroxychroman?
The canonical SMILES for Carboxyethyl-hydroxychroman is O=C(O)CCC1(O)CCc2ccccc2O1.
What is the InChIKey of Carboxyethyl-hydroxychroman?
The InChIKey is BXPNBLFBKXWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-11(14)6-8-12(15)7-5-9-3-1-2-4-10(9)16-12/h1-4,15H,5-8H2,(H,13,14).
What are the key properties of Carboxyethyl-hydroxychroman?
Carboxyethyl-hydroxychroman has a molecular weight of 222.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Carboxyethyl-hydroxychroman is sourced from PubChem (CID 67346634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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