ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one

C19H27NO — CID 176934239

IUPACethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one
SMILESC=C(c1cccc2c1C(=C)N(C(C)C)C2=O)C(C)C.CC
InChIInChI=1S/C17H21NO.C2H6/c1-10(2)12(5)14-8-7-9-15-16(14)13(6)18(11(3)4)17(15)19;1-2/h7-11H,5-6H2,1-4H3;1-2H3
InChIKeyVSTKITMFXZJLCR-UHFFFAOYSA-N
MW285.43 g/mol
LogP5.22
Rot. Bonds3

About ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one

ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one (PubChem CID 176934239) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one.

Molecular Properties

Compound Nameethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one
PubChem CID176934239
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Nameethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one
SMILESC=C(c1cccc2c1C(=C)N(C(C)C)C2=O)C(C)C.CC
InChIInChI=1S/C17H21NO.C2H6/c1-10(2)12(5)14-8-7-9-15-16(14)13(6)18(11(3)4)17(15)19;1-2/h7-11H,5-6H2,1-4H3;1-2H3
InChIKeyVSTKITMFXZJLCR-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one?
The IUPAC name of ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one (CID 176934239) is ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one.
What is the SMILES notation for ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one?
The canonical SMILES for ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one is C=C(c1cccc2c1C(=C)N(C(C)C)C2=O)C(C)C.CC.
What is the InChIKey of ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one?
The InChIKey is VSTKITMFXZJLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C2H6/c1-10(2)12(5)14-8-7-9-15-16(14)13(6)18(11(3)4)17(15)19;1-2/h7-11H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one?
ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one has a molecular weight of 285.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-methylbut-1-en-2-yl)-3-methylidene-2-propan-2-ylisoindol-1-one is sourced from PubChem (CID 176934239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).