2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C17H28O2 — CID 58587154

IUPAC2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)=C(C)C1CC2(C)C(C)CCCC2C(=O)C1O
InChIInChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h11,13-15,18H,6-9H2,1-5H3
InChIKeyPHIYLDCDUFTDMR-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.74
Rot. Bonds1

About 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 58587154) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID58587154
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)=C(C)C1CC2(C)C(C)CCCC2C(=O)C1O
InChIInChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h11,13-15,18H,6-9H2,1-5H3
InChIKeyPHIYLDCDUFTDMR-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 58587154) is 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is CC(C)=C(C)C1CC2(C)C(C)CCCC2C(=O)C1O.
What is the InChIKey of 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is PHIYLDCDUFTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)12(4)13-9-17(5)11(3)7-6-8-14(17)16(19)15(13)18/h11,13-15,18H,6-9H2,1-5H3.
What are the key properties of 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 264.41 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 58587154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).