3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene

C16H30 — CID 90923601

IUPAC3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene
SMILESCC1CCC2C(C)CCC2(C)C(C)(C)CC1
InChIInChI=1S/C16H30/c1-12-6-7-14-13(2)9-11-16(14,5)15(3,4)10-8-12/h12-14H,6-11H2,1-5H3
InChIKeyRJVMMXFTCFXGBY-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.28
Rot. Bonds

About 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene

3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene (PubChem CID 90923601) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene.

Molecular Properties

Compound Name3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene
PubChem CID90923601
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene
SMILESCC1CCC2C(C)CCC2(C)C(C)(C)CC1
InChIInChI=1S/C16H30/c1-12-6-7-14-13(2)9-11-16(14,5)15(3,4)10-8-12/h12-14H,6-11H2,1-5H3
InChIKeyRJVMMXFTCFXGBY-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene?
The IUPAC name of 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene (CID 90923601) is 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene.
What is the SMILES notation for 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene?
The canonical SMILES for 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene is CC1CCC2C(C)CCC2(C)C(C)(C)CC1.
What is the InChIKey of 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene?
The InChIKey is RJVMMXFTCFXGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-12-6-7-14-13(2)9-11-16(14,5)15(3,4)10-8-12/h12-14H,6-11H2,1-5H3.
What are the key properties of 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene?
3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene has a molecular weight of 222.42 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,9,9a-pentamethyl-2,3,3a,4,5,6,7,8-octahydro-1H-cyclopenta[8]annulene is sourced from PubChem (CID 90923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).