methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C20H24O5 — CID 72945345

IUPACmethyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(OC(C)=O)=C1CC=C(C)C2CC=C(C)C
InChIInChI=1S/C20H24O5/c1-12(2)6-8-15-13(3)7-9-16-18(25-14(4)21)17(22)10-11-20(15,16)19(23)24-5/h6-7,10-11,15H,8-9H2,1-5H3
InChIKeyLUIKELAQLPRGNL-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.42
Rot. Bonds4

About methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945345) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945345
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namemethyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(OC(C)=O)=C1CC=C(C)C2CC=C(C)C
InChIInChI=1S/C20H24O5/c1-12(2)6-8-15-13(3)7-9-16-18(25-14(4)21)17(22)10-11-20(15,16)19(23)24-5/h6-7,10-11,15H,8-9H2,1-5H3
InChIKeyLUIKELAQLPRGNL-UHFFFAOYSA-N
XLogP3.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759445
Methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945342
ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
CID 71451467
methyl 8-hydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76310035
methyl 8-hydroxy-3-methyl-4-[(E)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76317263
[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
[2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162904295
methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methyl-but-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945343
methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxo-but-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945344
(6,8a-Dimethyl-2-oxo-1,4a,5,8-tetrahydronaphthalen-1-yl) acetate
CID 348561
(4aR,8aR)-1,1-dimethoxy-4a,7-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 10911552
[2-Methyl-5-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 15599831

Frequently Asked Questions

What is the IUPAC name of methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945345) is methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(OC(C)=O)=C1CC=C(C)C2CC=C(C)C.
What is the InChIKey of methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is LUIKELAQLPRGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-12(2)6-8-15-13(3)7-9-16-18(25-14(4)21)17(22)10-11-20(15,16)19(23)24-5/h6-7,10-11,15H,8-9H2,1-5H3.
What are the key properties of methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-acetyloxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).