ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene

C22H40 — CID 169186779

IUPACethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene
SMILESCC.CC1=C(C)C2CC(C)(C)CCC(C)(C)CC2C(C)=C1C
InChIInChI=1S/C20H34.C2H6/c1-13-14(2)16(4)18-12-20(7,8)10-9-19(5,6)11-17(18)15(13)3;1-2/h17-18H,9-12H2,1-8H3;1-2H3
InChIKeyPHOVTYHDHVXSQU-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.56
Rot. Bonds

About ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene

ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene (PubChem CID 169186779) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene.

Molecular Properties

Compound Nameethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene
PubChem CID169186779
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Nameethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene
SMILESCC.CC1=C(C)C2CC(C)(C)CCC(C)(C)CC2C(C)=C1C
InChIInChI=1S/C20H34.C2H6/c1-13-14(2)16(4)18-12-20(7,8)10-9-19(5,6)11-17(18)15(13)3;1-2/h17-18H,9-12H2,1-8H3;1-2H3
InChIKeyPHOVTYHDHVXSQU-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene?
The IUPAC name of ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene (CID 169186779) is ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene.
What is the SMILES notation for ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene?
The canonical SMILES for ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene is CC.CC1=C(C)C2CC(C)(C)CCC(C)(C)CC2C(C)=C1C.
What is the InChIKey of ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene?
The InChIKey is PHOVTYHDHVXSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34.C2H6/c1-13-14(2)16(4)18-12-20(7,8)10-9-19(5,6)11-17(18)15(13)3;1-2/h17-18H,9-12H2,1-8H3;1-2H3.
What are the key properties of ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene?
ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene has a molecular weight of 304.56 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3,4,6,6,9,9-octamethyl-4a,5,7,8,10,10a-hexahydrobenzo[8]annulene is sourced from PubChem (CID 169186779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).