1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene

C20H36 — CID 71440000

IUPAC1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
SMILESCC(C)CC1CC(C)C2CCC(C)C3CCC(C)C1C32
InChIInChI=1S/C20H36/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h12-20H,6-11H2,1-5H3
InChIKeyDCSDOAXTOMXXSV-UHFFFAOYSA-N
MW276.51 g/mol
LogP6.01
Rot. Bonds2

About 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene

1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene (PubChem CID 71440000) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene.

Molecular Properties

Compound Name1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
PubChem CID71440000
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
SMILESCC(C)CC1CC(C)C2CCC(C)C3CCC(C)C1C32
InChIInChI=1S/C20H36/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h12-20H,6-11H2,1-5H3
InChIKeyDCSDOAXTOMXXSV-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The IUPAC name of 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene (CID 71440000) is 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene.
What is the SMILES notation for 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The canonical SMILES for 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene is CC(C)CC1CC(C)C2CCC(C)C3CCC(C)C1C32.
What is the InChIKey of 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
The InChIKey is DCSDOAXTOMXXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h12-20H,6-11H2,1-5H3.
What are the key properties of 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene?
1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene has a molecular weight of 276.51 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trimethyl-3-(2-methylpropyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene is sourced from PubChem (CID 71440000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).