3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one

C14H24O — CID 11790444

IUPAC3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CC(=O)C2CCCCC2C1(C)C
InChIInChI=1S/C14H24O/c1-13(2)9-12(15)10-7-5-6-8-11(10)14(13,3)4/h10-11H,5-9H2,1-4H3
InChIKeyKPOYIOJRZNRLCC-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.82
Rot. Bonds

About 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one

3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 11790444) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID11790444
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)CC(=O)C2CCCCC2C1(C)C
InChIInChI=1S/C14H24O/c1-13(2)9-12(15)10-7-5-6-8-11(10)14(13,3)4/h10-11H,5-9H2,1-4H3
InChIKeyKPOYIOJRZNRLCC-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one (CID 11790444) is 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one is CC1(C)CC(=O)C2CCCCC2C1(C)C.
What is the InChIKey of 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is KPOYIOJRZNRLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2)9-12(15)10-7-5-6-8-11(10)14(13,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one?
3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 208.34 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 11790444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).