2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole

C12H18O2 — CID 141103697

IUPAC2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole
SMILESCC1OC2CC=CC3CCCCC32O1
InChIInChI=1S/C12H18O2/c1-9-13-11-7-4-6-10-5-2-3-8-12(10,11)14-9/h4,6,9-11H,2-3,5,7-8H2,1H3
InChIKeyJDVZKBCTUIHYNR-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.64
Rot. Bonds

About 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole

2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole (PubChem CID 141103697) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole.

Molecular Properties

Compound Name2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole
PubChem CID141103697
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole
SMILESCC1OC2CC=CC3CCCCC32O1
InChIInChI=1S/C12H18O2/c1-9-13-11-7-4-6-10-5-2-3-8-12(10,11)14-9/h4,6,9-11H,2-3,5,7-8H2,1H3
InChIKeyJDVZKBCTUIHYNR-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.64
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

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CID 45120446
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CID 6333537
6a-methyl-2,3,3a,6-tetrahydro-1H-pentalene
CID 145030018
(1R,5R,9R,14R)-tricyclo[7.4.1.01,5]tetradec-6-en-14-ol
CID 139041913
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CID 103138397
1-cyclooctadec-8-en-1-yl-18-oxabicyclo[15.1.0]octadecane
CID 173352851
[1-[(5-methyloxolan-2-yl)methyl]cyclohexyl]methanamine
CID 103138394
(3aS,6aR)-6a-propan-2-yl-2,3,3a,6-tetrahydro-1H-pentalene
CID 97302755
CID 123161961
CID 123161961
(1R,5S)-5-methylbicyclo[3.2.0]hept-2-ene
CID 141236422
2-[(2Z)-cyclooct-2-en-1-yl]-3-methyl-2-phenyloxirane
CID 56954055
1-(7-oxabicyclo[4.1.0]heptan-1-yloxy)-7-oxabicyclo[4.1.0]heptane;trimethoxysilane
CID 173448734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole?
The IUPAC name of 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole (CID 141103697) is 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole.
What is the SMILES notation for 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole?
The canonical SMILES for 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole is CC1OC2CC=CC3CCCCC32O1.
What is the InChIKey of 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole?
The InChIKey is JDVZKBCTUIHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-13-11-7-4-6-10-5-2-3-8-12(10,11)14-9/h4,6,9-11H,2-3,5,7-8H2,1H3.
What are the key properties of 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole?
2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole has a molecular weight of 194.27 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6a,7,8,9,10-hexahydro-3aH-benzo[h][1,3]benzodioxole is sourced from PubChem (CID 141103697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).