2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene

C15H24 — CID 577062

IUPAC2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
SMILESCC1=CC2C(CC1)C(C)=CCCC2(C)C
InChIInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
InChIKeyPUWNTRHCKNHSAT-UHFFFAOYSA-N
MW204.36 g/mol
LogP4.73
Rot. Bonds

About 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene

2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene (PubChem CID 577062) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene.

Molecular Properties

Compound Name2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
PubChem CID577062
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
SMILESCC1=CC2C(CC1)C(C)=CCCC2(C)C
InChIInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
InChIKeyPUWNTRHCKNHSAT-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene?
The IUPAC name of 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene (CID 577062) is 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene.
What is the SMILES notation for 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene?
The canonical SMILES for 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene is CC1=CC2C(CC1)C(C)=CCCC2(C)C.
What is the InChIKey of 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene?
The InChIKey is PUWNTRHCKNHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3.
What are the key properties of 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene?
2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene has a molecular weight of 204.36 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene is sourced from PubChem (CID 577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).