8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane

C22H30O — CID 143703314

IUPAC8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1C=CC2=C(C=C1)C(C)C1C=CC=CC1C2=O
InChIInChI=1S/C17H18O.C5H12/c1-11-7-9-14-12(2)13-5-3-4-6-15(13)17(18)16(14)10-8-11;1-5(2,3)4/h3-13,15H,1-2H3;1-4H3
InChIKeyWZHIOOGTVAWTNY-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.67
Rot. Bonds

About 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane

8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane (PubChem CID 143703314) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane.

Molecular Properties

Compound Name8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane
PubChem CID143703314
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1C=CC2=C(C=C1)C(C)C1C=CC=CC1C2=O
InChIInChI=1S/C17H18O.C5H12/c1-11-7-9-14-12(2)13-5-3-4-6-15(13)17(18)16(14)10-8-11;1-5(2,3)4/h3-13,15H,1-2H3;1-4H3
InChIKeyWZHIOOGTVAWTNY-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane with MolForge

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Related Compounds

8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one
CID 143703315
(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
CID 11105670
1,2,3-trimethyl-3a,7a-dihydro-1H-indene
CID 22082629
9-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 18783453
8-methyl-8H-cyclohepta[b]naphthalene-5,11-dione
CID 142086620
4-methylcyclohexa-2,5-diene-1-thione
CID 129294481
9-tert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 18783490
ethane;5-methylcyclopenta-1,3-diene
CID 91295870
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706
10-methyl-6-[1-(propylamino)ethenylamino]-9a,10-dihydro-4aH-anthracen-9-one
CID 143543177
5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione
CID 59809381
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478

Frequently Asked Questions

What is the IUPAC name of 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane?
The IUPAC name of 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane (CID 143703314) is 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane.
What is the SMILES notation for 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane?
The canonical SMILES for 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane is CC(C)(C)C.CC1C=CC2=C(C=C1)C(C)C1C=CC=CC1C2=O.
What is the InChIKey of 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane?
The InChIKey is WZHIOOGTVAWTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.C5H12/c1-11-7-9-14-12(2)13-5-3-4-6-15(13)17(18)16(14)10-8-11;1-5(2,3)4/h3-13,15H,1-2H3;1-4H3.
What are the key properties of 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane?
8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane has a molecular weight of 310.48 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dimethyl-4a,8,11,11a-tetrahydrocyclohepta[b]naphthalen-5-one;2,2-dimethylpropane is sourced from PubChem (CID 143703314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).