4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid

C20H30O5 — CID 162937919

IUPAC4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid
SMILESCC(=CCOC1CCC2(C)CC(=O)C(C(C)C)=CC2C1(C)O)C(=O)O
InChIInChI=1S/C20H30O5/c1-12(2)14-10-16-19(4,11-15(14)21)8-6-17(20(16,5)24)25-9-7-13(3)18(22)23/h7,10,12,16-17,24H,6,8-9,11H2,1-5H3,(H,22,23)
InChIKeyNWUAXPIRTNQKJH-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.12
Rot. Bonds5

About 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid

4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid (PubChem CID 162937919) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid
PubChem CID162937919
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid
SMILESCC(=CCOC1CCC2(C)CC(=O)C(C(C)C)=CC2C1(C)O)C(=O)O
InChIInChI=1S/C20H30O5/c1-12(2)14-10-16-19(4,11-15(14)21)8-6-17(20(16,5)24)25-9-7-13(3)18(22)23/h7,10,12,16-17,24H,6,8-9,11H2,1-5H3,(H,22,23)
InChIKeyNWUAXPIRTNQKJH-UHFFFAOYSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid (CID 162937919) is 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid is CC(=CCOC1CCC2(C)CC(=O)C(C(C)C)=CC2C1(C)O)C(=O)O.
What is the InChIKey of 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid?
The InChIKey is NWUAXPIRTNQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(2)14-10-16-19(4,11-15(14)21)8-6-17(20(16,5)24)25-9-7-13(3)18(22)23/h7,10,12,16-17,24H,6,8-9,11H2,1-5H3,(H,22,23).
What are the key properties of 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid?
4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl)oxy]-2-methylbut-2-enoic acid is sourced from PubChem (CID 162937919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).