1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one

C21H36O3 — CID 51136336

IUPAC1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
SMILESCCC(C)C1C(C)=CC2C(O)C(C)CC(C)C2C1(C)C(=O)CCO
InChIInChI=1S/C21H36O3/c1-7-12(2)18-14(4)11-16-19(13(3)10-15(5)20(16)24)21(18,6)17(23)8-9-22/h11-13,15-16,18-20,22,24H,7-10H2,1-6H3
InChIKeyINRRKSNDPRKXCH-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.84
Rot. Bonds5

About 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one

1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one (PubChem CID 51136336) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
PubChem CID51136336
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
SMILESCCC(C)C1C(C)=CC2C(O)C(C)CC(C)C2C1(C)C(=O)CCO
InChIInChI=1S/C21H36O3/c1-7-12(2)18-14(4)11-16-19(13(3)10-15(5)20(16)24)21(18,6)17(23)8-9-22/h11-13,15-16,18-20,22,24H,7-10H2,1-6H3
InChIKeyINRRKSNDPRKXCH-UHFFFAOYSA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one (CID 51136336) is 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one is CCC(C)C1C(C)=CC2C(O)C(C)CC(C)C2C1(C)C(=O)CCO.
What is the InChIKey of 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one?
The InChIKey is INRRKSNDPRKXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-7-12(2)18-14(4)11-16-19(13(3)10-15(5)20(16)24)21(18,6)17(23)8-9-22/h11-13,15-16,18-20,22,24H,7-10H2,1-6H3.
What are the key properties of 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one?
1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one has a molecular weight of 336.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 51136336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).