(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate

C18H28O3 — CID 10661340

IUPAC(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate
SMILESCC1=C2CCCCC2(C)CC(OC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3
InChIKeyXQXZFHOOAQPQCV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.20
Rot. Bonds2

About (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate

(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate (PubChem CID 10661340) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate
PubChem CID10661340
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate
SMILESCC1=C2CCCCC2(C)CC(OC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3
InChIKeyXQXZFHOOAQPQCV-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate with MolForge

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Related Compounds

(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
[(1R,4aR,5S)-4a,5-dimethyl-2-oxo-3-propan-2-ylidene-4,5,6,7-tetrahydro-1H-naphthalen-1-yl] acetate
CID 101596704
5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
CID 56776332
[(2R,8aR)-4,8a-dimethyl-3,7-dioxo-6-propan-2-yl-2,8-dihydro-1H-naphthalen-2-yl] acetate
CID 162856737
methyl 5-(4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoate
CID 162922616
methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
CID 162922617
methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
CID 794893
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
methyl (4aS,8aS)-1,4a-dimethyl-2-oxo-4,6,7,8,9,10-hexahydro-3H-phenanthrene-8a-carboxylate
CID 11066126
3-(12-Acetoxydodecyl)-2,4,4-trimethyl-2-cyclohexen-1-one
CID 21999132
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043

Frequently Asked Questions

What is the IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate?
The IUPAC name of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate (CID 10661340) is (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate.
What is the SMILES notation for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate?
The canonical SMILES for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate is CC1=C2CCCCC2(C)CC(OC(=O)CC(C)(C)C)C1=O.
What is the InChIKey of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate?
The InChIKey is XQXZFHOOAQPQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-13-8-6-7-9-18(13,5)10-14(16(12)20)21-15(19)11-17(2,3)4/h14H,6-11H2,1-5H3.
What are the key properties of (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate?
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate is sourced from PubChem (CID 10661340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).