5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole

C22H31NO — CID 70459659

IUPAC5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole
SMILESCCC1(C)C=C2C(=CC1/C(C)=C/c1ccno1)C(C)CCC2(C)C
InChIInChI=1S/C22H31NO/c1-7-22(6)14-20-18(15(2)8-10-21(20,4)5)13-19(22)16(3)12-17-9-11-23-24-17/h9,11-15,19H,7-8,10H2,1-6H3/b16-12+
InChIKeyZTPYIAWSAVMBCK-FOWTUZBSSA-N
MW325.50 g/mol
LogP6.43
Rot. Bonds3

About 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole

5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole (PubChem CID 70459659) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole
PubChem CID70459659
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole
SMILESCCC1(C)C=C2C(=CC1/C(C)=C/c1ccno1)C(C)CCC2(C)C
InChIInChI=1S/C22H31NO/c1-7-22(6)14-20-18(15(2)8-10-21(20,4)5)13-19(22)16(3)12-17-9-11-23-24-17/h9,11-15,19H,7-8,10H2,1-6H3/b16-12+
InChIKeyZTPYIAWSAVMBCK-FOWTUZBSSA-N
XLogP6.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole?
The IUPAC name of 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole (CID 70459659) is 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole.
What is the SMILES notation for 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole?
The canonical SMILES for 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole is CCC1(C)C=C2C(=CC1/C(C)=C/c1ccno1)C(C)CCC2(C)C.
What is the InChIKey of 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole?
The InChIKey is ZTPYIAWSAVMBCK-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H31NO/c1-7-22(6)14-20-18(15(2)8-10-21(20,4)5)13-19(22)16(3)12-17-9-11-23-24-17/h9,11-15,19H,7-8,10H2,1-6H3/b16-12+.
What are the key properties of 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole?
5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole has a molecular weight of 325.50 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-ethyl-3,5,5,8-tetramethyl-2,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazole is sourced from PubChem (CID 70459659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).