1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene

C13H20 — CID 90838888

IUPAC1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
SMILESCC1CC(C)C2CCCC=CC=C12
InChIInChI=1S/C13H20/c1-10-9-11(2)13-8-6-4-3-5-7-12(10)13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3
InChIKeyVLPFWAMTSUVVSU-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.94
Rot. Bonds

About 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene

1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene (PubChem CID 90838888) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene.

Molecular Properties

Compound Name1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
PubChem CID90838888
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
SMILESCC1CC(C)C2CCCC=CC=C12
InChIInChI=1S/C13H20/c1-10-9-11(2)13-8-6-4-3-5-7-12(10)13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3
InChIKeyVLPFWAMTSUVVSU-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The IUPAC name of 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene (CID 90838888) is 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene.
What is the SMILES notation for 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The canonical SMILES for 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene is CC1CC(C)C2CCCC=CC=C12.
What is the InChIKey of 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
The InChIKey is VLPFWAMTSUVVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10-9-11(2)13-8-6-4-3-5-7-12(10)13/h3,5,7,10-11,13H,4,6,8-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene?
1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene has a molecular weight of 176.30 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene is sourced from PubChem (CID 90838888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).