ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate

C18H26O4 — CID 123157546

IUPACethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(CC)CCC2=C(CC(C)=C(C)C2)C1=O
InChIInChI=1S/C18H26O4/c1-5-18(16(20)17(21)22-6-2)8-7-13-9-11(3)12(4)10-14(13)15(18)19/h16,20H,5-10H2,1-4H3
InChIKeyUSXDTJBPZWFPSR-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate

ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate (PubChem CID 123157546) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
PubChem CID123157546
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1(CC)CCC2=C(CC(C)=C(C)C2)C1=O
InChIInChI=1S/C18H26O4/c1-5-18(16(20)17(21)22-6-2)8-7-13-9-11(3)12(4)10-14(13)15(18)19/h16,20H,5-10H2,1-4H3
InChIKeyUSXDTJBPZWFPSR-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate with MolForge

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Related Compounds

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CID 139125788
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(4S)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043257
(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043258
4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
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(4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 102427310
(3,4,5,5-Tetramethyl-2-oxocyclohex-3-en-1-yl) 2,3-dihydroxy-4-oxopentanoate
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methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
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[2-Hydroxy-2-(5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)propyl] acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate (CID 123157546) is ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1(CC)CCC2=C(CC(C)=C(C)C2)C1=O.
What is the InChIKey of ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
The InChIKey is USXDTJBPZWFPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-18(16(20)17(21)22-6-2)8-7-13-9-11(3)12(4)10-14(13)15(18)19/h16,20H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate?
ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate has a molecular weight of 306.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-6,7-dimethyl-1-oxo-3,4,5,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 123157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).