3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

C14H20O3 — CID 162842893

IUPAC3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESCC(=O)C1=CC(=O)C2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C14H20O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11,17H,4-7H2,1-3H3
InChIKeyPWULEKRDNJYHCH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.03
Rot. Bonds1

About 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (PubChem CID 162842893) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
PubChem CID162842893
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESCC(=O)C1=CC(=O)C2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C14H20O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11,17H,4-7H2,1-3H3
InChIKeyPWULEKRDNJYHCH-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (CID 162842893) is 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is CC(=O)C1=CC(=O)C2(C)CCCC(C)(O)C2C1.
What is the InChIKey of 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The InChIKey is PWULEKRDNJYHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11,17H,4-7H2,1-3H3.
What are the key properties of 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 162842893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).