methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate

C14H18O4 — CID 10243827

IUPACmethyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate
SMILESCOC(=O)CCC1(C)CCc2cc(O)ccc2O1
InChIInChI=1S/C14H18O4/c1-14(8-6-13(16)17-2)7-5-10-9-11(15)3-4-12(10)18-14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyQJLWVHSNYRAQRX-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate

methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate (PubChem CID 10243827) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate
PubChem CID10243827
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate
SMILESCOC(=O)CCC1(C)CCc2cc(O)ccc2O1
InChIInChI=1S/C14H18O4/c1-14(8-6-13(16)17-2)7-5-10-9-11(15)3-4-12(10)18-14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyQJLWVHSNYRAQRX-UHFFFAOYSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate?
The IUPAC name of methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate (CID 10243827) is methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate?
The canonical SMILES for methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate is COC(=O)CCC1(C)CCc2cc(O)ccc2O1.
What is the InChIKey of methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate?
The InChIKey is QJLWVHSNYRAQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(8-6-13(16)17-2)7-5-10-9-11(15)3-4-12(10)18-14/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate?
methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate has a molecular weight of 250.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)propanoate is sourced from PubChem (CID 10243827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).