methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate

C21H34O3 — CID 630546

IUPACmethyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C21H34O3/c1-14(12-18(23)24-6)8-9-16-15(2)13-17(22)19-20(3,4)10-7-11-21(16,19)5/h13-14,16,19H,7-12H2,1-6H3
InChIKeyQMLICBDWONMOSK-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.94
Rot. Bonds5

About methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate

methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate (PubChem CID 630546) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
PubChem CID630546
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate
SMILESCOC(=O)CC(C)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C21H34O3/c1-14(12-18(23)24-6)8-9-16-15(2)13-17(22)19-20(3,4)10-7-11-21(16,19)5/h13-14,16,19H,7-12H2,1-6H3
InChIKeyQMLICBDWONMOSK-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The IUPAC name of methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate (CID 630546) is methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate.
What is the SMILES notation for methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The canonical SMILES for methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate is COC(=O)CC(C)CCC1C(C)=CC(=O)C2C(C)(C)CCCC12C.
What is the InChIKey of methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
The InChIKey is QMLICBDWONMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(12-18(23)24-6)8-9-16-15(2)13-17(22)19-20(3,4)10-7-11-21(16,19)5/h13-14,16,19H,7-12H2,1-6H3.
What are the key properties of methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate?
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate has a molecular weight of 334.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpentanoate is sourced from PubChem (CID 630546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).