acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene

C13H24O2 — CID 174905675

IUPACacetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCC(=O)O.CC1(C)CCC2CCCCC21
InChIInChI=1S/C11H20.C2H4O2/c1-11(2)8-7-9-5-3-4-6-10(9)11;1-2(3)4/h9-10H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyXOVLJLUZENJVLU-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.70
Rot. Bonds

About acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene

acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene (PubChem CID 174905675) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene.

Molecular Properties

Compound Nameacetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
PubChem CID174905675
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameacetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCC(=O)O.CC1(C)CCC2CCCCC21
InChIInChI=1S/C11H20.C2H4O2/c1-11(2)8-7-9-5-3-4-6-10(9)11;1-2(3)4/h9-10H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyXOVLJLUZENJVLU-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67293698
trans-(1R,2S)-2-cyclohexyl-1-methylcyclopropane-1-carboxylic acid
CID 178190756
(2,2-dimethylcyclopropyl)cyclopentane
CID 90922823
4,4-dimethyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan
CID 130381830
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297
1-(1,1,2,3-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 175479027
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398
1-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
CID 90293907
acetic acid;bicyclo[2.2.0]hexane;ethane
CID 123577284
(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene?
The IUPAC name of acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene (CID 174905675) is acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene.
What is the SMILES notation for acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene?
The canonical SMILES for acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene is CC(=O)O.CC1(C)CCC2CCCCC21.
What is the InChIKey of acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene?
The InChIKey is XOVLJLUZENJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20.C2H4O2/c1-11(2)8-7-9-5-3-4-6-10(9)11;1-2(3)4/h9-10H,3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene?
acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene has a molecular weight of 212.33 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,3-dimethyl-1,2,3a,4,5,6,7,7a-octahydroindene is sourced from PubChem (CID 174905675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).