2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene

C20H32 — CID 162814665

IUPAC2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene
SMILESCC1=CCC2(C)CCC3(C)CCC(C)(C)CC3=C2CC1
InChIInChI=1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3
InChIKeyYOIRRAMAGAXTPB-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.43
Rot. Bonds

About 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene

2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene (PubChem CID 162814665) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene.

Molecular Properties

Compound Name2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene
PubChem CID162814665
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene
SMILESCC1=CCC2(C)CCC3(C)CCC(C)(C)CC3=C2CC1
InChIInChI=1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3
InChIKeyYOIRRAMAGAXTPB-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.43
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 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene?
The IUPAC name of 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene (CID 162814665) is 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene.
What is the SMILES notation for 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene?
The canonical SMILES for 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene is CC1=CCC2(C)CCC3(C)CCC(C)(C)CC3=C2CC1.
What is the InChIKey of 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene?
The InChIKey is YOIRRAMAGAXTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-15-6-7-16-17-14-18(2,3)10-11-20(17,5)13-12-19(16,4)9-8-15/h8H,6-7,9-14H2,1-5H3.
What are the key properties of 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene?
2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene has a molecular weight of 272.48 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene is sourced from PubChem (CID 162814665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).