ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate

C16H20O5 — CID 171898127

IUPACethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C16H20O5/c1-2-21-15(19)9-14(18)16(20)12-4-3-11-8-13(17)6-5-10(11)7-12/h3-4,7,14,16,18,20H,2,5-6,8-9H2,1H3
InChIKeyJOULTNRSFPUTEW-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.09
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate

ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate (PubChem CID 171898127) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate
PubChem CID171898127
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C16H20O5/c1-2-21-15(19)9-14(18)16(20)12-4-3-11-8-13(17)6-5-10(11)7-12/h3-4,7,14,16,18,20H,2,5-6,8-9H2,1H3
InChIKeyJOULTNRSFPUTEW-UHFFFAOYSA-N
XLogP1.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate (CID 171898127) is ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate is CCOC(=O)CC(O)C(O)c1ccc2c(c1)CCC(=O)C2.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate?
The InChIKey is JOULTNRSFPUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-21-15(19)9-14(18)16(20)12-4-3-11-8-13(17)6-5-10(11)7-12/h3-4,7,14,16,18,20H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate?
ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate has a molecular weight of 292.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butanoate is sourced from PubChem (CID 171898127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).