(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid

C22H28O2Se — CID 22969559

IUPAC(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid
SMILESCCC/C(C#C[Se]c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C22H28O2Se/c1-6-7-16(14-20(23)24)10-13-25-17-8-9-18-19(15-17)22(4,5)12-11-21(18,2)3/h8-9,14-15H,6-7,11-12H2,1-5H3,(H,23,24)/b16-14+
InChIKeyVKMFDKQTZLGCGX-JQIJEIRASA-N
MW403.42 g/mol
LogP4.14
Rot. Bonds4

About (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid

(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid (PubChem CID 22969559) has the molecular formula C22H28O2Se and a molecular weight of 403.42 g/mol. Its IUPAC name is (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid
PubChem CID22969559
Molecular FormulaC22H28O2Se
Molecular Weight403.42 g/mol
Exact Mass404.13
IUPAC Name(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid
SMILESCCC/C(C#C[Se]c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C22H28O2Se/c1-6-7-16(14-20(23)24)10-13-25-17-8-9-18-19(15-17)22(4,5)12-11-21(18,2)3/h8-9,14-15H,6-7,11-12H2,1-5H3,(H,23,24)/b16-14+
InChIKeyVKMFDKQTZLGCGX-JQIJEIRASA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid?
The IUPAC name of (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid (CID 22969559) is (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid is CCC/C(C#C[Se]c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O.
What is the InChIKey of (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid?
The InChIKey is VKMFDKQTZLGCGX-JQIJEIRASA-N. The full InChI is InChI=1S/C22H28O2Se/c1-6-7-16(14-20(23)24)10-13-25-17-8-9-18-19(15-17)22(4,5)12-11-21(18,2)3/h8-9,14-15H,6-7,11-12H2,1-5H3,(H,23,24)/b16-14+.
What are the key properties of (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid?
(E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid has a molecular weight of 403.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]hex-2-enoic acid is sourced from PubChem (CID 22969559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).