2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one

C18H28O2 — CID 91379833

IUPAC2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCOC1C(=O)C2=CCCC(C)C2(C)CC1C(C)=C(C)C
InChIInChI=1S/C18H28O2/c1-11(2)13(4)14-10-18(5)12(3)8-7-9-15(18)16(19)17(14)20-6/h9,12,14,17H,7-8,10H2,1-6H3
InChIKeyCHNFHMZOUNEMOE-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.31
Rot. Bonds2

About 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one

2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one (PubChem CID 91379833) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
PubChem CID91379833
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCOC1C(=O)C2=CCCC(C)C2(C)CC1C(C)=C(C)C
InChIInChI=1S/C18H28O2/c1-11(2)13(4)14-10-18(5)12(3)8-7-9-15(18)16(19)17(14)20-6/h9,12,14,17H,7-8,10H2,1-6H3
InChIKeyCHNFHMZOUNEMOE-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid
CID 90175908
methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162927715
1-(1,2,6-trimethylcyclohex-2-en-1-yl)ethanone
CID 70536981
2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587154
(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate
CID 163029612
3-[(E)-but-2-en-2-yl]-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587109

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one (CID 91379833) is 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one is COC1C(=O)C2=CCCC(C)C2(C)CC1C(C)=C(C)C.
What is the InChIKey of 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is CHNFHMZOUNEMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-11(2)13(4)14-10-18(5)12(3)8-7-9-15(18)16(19)17(14)20-6/h9,12,14,17H,7-8,10H2,1-6H3.
What are the key properties of 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one?
2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 91379833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).