2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene

C12H20 — CID 58321099

IUPAC2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
SMILESCC1CC2=CCCC(C)C2(C)C1
InChIInChI=1S/C12H20/c1-9-7-11-6-4-5-10(2)12(11,3)8-9/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyJTEPPQIFWPJTHS-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds

About 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene

2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene (PubChem CID 58321099) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
PubChem CID58321099
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
SMILESCC1CC2=CCCC(C)C2(C)C1
InChIInChI=1S/C12H20/c1-9-7-11-6-4-5-10(2)12(11,3)8-9/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyJTEPPQIFWPJTHS-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(1aS,7R,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CID 91753525
4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
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
3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
CID 162968990
(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22797461
2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
CID 154814092
1,5-dimethylcyclohexene
CID 520362

Frequently Asked Questions

What is the IUPAC name of 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene (CID 58321099) is 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene is CC1CC2=CCCC(C)C2(C)C1.
What is the InChIKey of 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene?
The InChIKey is JTEPPQIFWPJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-9-7-11-6-4-5-10(2)12(11,3)8-9/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene?
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 58321099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).