1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone

C14H22O — CID 527185

IUPAC1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
SMILESCC(=O)C1CCC2=CCCC(C)C2(C)C1
InChIInChI=1S/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3
InChIKeyXVYRIAXPYGHTSG-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds1

About 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone

1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone (PubChem CID 527185) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
PubChem CID527185
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
SMILESCC(=O)C1CCC2=CCCC(C)C2(C)C1
InChIInChI=1S/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3
InChIKeyXVYRIAXPYGHTSG-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
CID 164584818
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 15699274
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371

Frequently Asked Questions

What is the IUPAC name of 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone?
The IUPAC name of 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone (CID 527185) is 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone?
The canonical SMILES for 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone is CC(=O)C1CCC2=CCCC(C)C2(C)C1.
What is the InChIKey of 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone?
The InChIKey is XVYRIAXPYGHTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,10,12H,4-5,7-9H2,1-3H3.
What are the key properties of 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone?
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone is sourced from PubChem (CID 527185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).