ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate

C15H20O4 — CID 138975493

IUPACethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
SMILESCCOC(=O)CC[C@@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/C15H20O4/c1-2-19-14(18)7-9-15-8-6-12(16)10-11(15)4-3-5-13(15)17/h10H,2-9H2,1H3/t15-/m0/s1
InChIKeyBYOBHDBIMWUBND-HNNXBMFYSA-N
MW264.32 g/mol
LogP2.36
Rot. Bonds4

About ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate

ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate (PubChem CID 138975493) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
PubChem CID138975493
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
SMILESCCOC(=O)CC[C@@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/C15H20O4/c1-2-19-14(18)7-9-15-8-6-12(16)10-11(15)4-3-5-13(15)17/h10H,2-9H2,1H3/t15-/m0/s1
InChIKeyBYOBHDBIMWUBND-HNNXBMFYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate with MolForge

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Related Compounds

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CID 14949769
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ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466
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CID 10900315
ethyl 2-[[(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]acetate
CID 90672188
ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
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3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
CID 23345431
ethyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 138568262

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate?
The IUPAC name of ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate (CID 138975493) is ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate?
The canonical SMILES for ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate is CCOC(=O)CC[C@@]12CCC(=O)C=C1CCCC2=O.
What is the InChIKey of ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate?
The InChIKey is BYOBHDBIMWUBND-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-19-14(18)7-9-15-8-6-12(16)10-11(15)4-3-5-13(15)17/h10H,2-9H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate?
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate has a molecular weight of 264.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate is sourced from PubChem (CID 138975493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).