ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate

C17H20O5 — CID 12006930

IUPACethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate
SMILESCCOC(=O)CC(=O)C(CC)C1CC(=O)c2ccccc2O1
InChIInChI=1S/C17H20O5/c1-3-11(14(19)10-17(20)21-4-2)16-9-13(18)12-7-5-6-8-15(12)22-16/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyJNAJWSPIMSTFBW-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.57
Rot. Bonds6

About ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate

ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate (PubChem CID 12006930) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate
PubChem CID12006930
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nameethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate
SMILESCCOC(=O)CC(=O)C(CC)C1CC(=O)c2ccccc2O1
InChIInChI=1S/C17H20O5/c1-3-11(14(19)10-17(20)21-4-2)16-9-13(18)12-7-5-6-8-15(12)22-16/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyJNAJWSPIMSTFBW-UHFFFAOYSA-N
XLogP2.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate?
The IUPAC name of ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate (CID 12006930) is ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate.
What is the SMILES notation for ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate?
The canonical SMILES for ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate is CCOC(=O)CC(=O)C(CC)C1CC(=O)c2ccccc2O1.
What is the InChIKey of ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate?
The InChIKey is JNAJWSPIMSTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-11(14(19)10-17(20)21-4-2)16-9-13(18)12-7-5-6-8-15(12)22-16/h5-8,11,16H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate?
ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate has a molecular weight of 304.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(4-oxo-2,3-dihydrochromen-2-yl)hexanoate is sourced from PubChem (CID 12006930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).