2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate

C18H32O3 — CID 3114290

IUPAC2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate
SMILESCC(=O)OCCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3
InChIKeyWAZIVOKZWOLZGT-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.93
Rot. Bonds3

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

2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate (PubChem CID 3114290) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate
PubChem CID3114290
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate
SMILESCC(=O)OCCC1C(C)(O)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3
InChIKeyWAZIVOKZWOLZGT-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate?
The IUPAC name of 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate (CID 3114290) is 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate.
What is the SMILES notation for 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate?
The canonical SMILES for 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate is CC(=O)OCCC1C(C)(O)CCC2C(C)(C)CCCC21C.
What is the InChIKey of 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate?
The InChIKey is WAZIVOKZWOLZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3.
What are the key properties of 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate?
2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate has a molecular weight of 296.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate is sourced from PubChem (CID 3114290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).