4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

C12H18O2 — CID 167531172

IUPAC4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)CCCC2(O)CCC(=O)C=C12
InChIInChI=1S/C12H18O2/c1-11(2)5-3-6-12(14)7-4-9(13)8-10(11)12/h8,14H,3-7H2,1-2H3
InChIKeyYWELFYXSCBTBBI-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds

About 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (PubChem CID 167531172) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
PubChem CID167531172
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)CCCC2(O)CCC(=O)C=C12
InChIInChI=1S/C12H18O2/c1-11(2)5-3-6-12(14)7-4-9(13)8-10(11)12/h8,14H,3-7H2,1-2H3
InChIKeyYWELFYXSCBTBBI-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (CID 167531172) is 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is CC1(C)CCCC2(O)CCC(=O)C=C12.
What is the InChIKey of 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The InChIKey is YWELFYXSCBTBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)5-3-6-12(14)7-4-9(13)8-10(11)12/h8,14H,3-7H2,1-2H3.
What are the key properties of 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-8,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 167531172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).