(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene

C33H52 — CID 143363633

IUPAC(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene
SMILESC.C.C.C.C=CC(C)C/C=C(\C)C1(C)/C(=C/C=C\C)Cc2ccccc21.Cc1ccccc1
InChIInChI=1S/C22H28.C7H8.4CH4/c1-6-8-12-20-16-19-11-9-10-13-21(19)22(20,5)18(4)15-14-17(3)7-2;1-7-5-3-2-4-6-7;;;;/h6-13,15,17H,2,14,16H2,1,3-5H3;2-6H,1H3;4*1H4/b8-6-,18-15+,20-12+;;;;;
InChIKeyVNSKLUKSOZZJHW-CLZJEKBMSA-N
MW448.78 g/mol
LogP10.70
Rot. Bonds5

About (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene

(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene (PubChem CID 143363633) has the molecular formula C33H52 and a molecular weight of 448.78 g/mol. Its IUPAC name is (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene.

Molecular Properties

Compound Name(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene
PubChem CID143363633
Molecular FormulaC33H52
Molecular Weight448.78 g/mol
Exact Mass448.41
IUPAC Name(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene
SMILESC.C.C.C.C=CC(C)C/C=C(\C)C1(C)/C(=C/C=C\C)Cc2ccccc21.Cc1ccccc1
InChIInChI=1S/C22H28.C7H8.4CH4/c1-6-8-12-20-16-19-11-9-10-13-21(19)22(20,5)18(4)15-14-17(3)7-2;1-7-5-3-2-4-6-7;;;;/h6-13,15,17H,2,14,16H2,1,3-5H3;2-6H,1H3;4*1H4/b8-6-,18-15+,20-12+;;;;;
InChIKeyVNSKLUKSOZZJHW-CLZJEKBMSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(Z)-but-2-enylidene]-N,3,3-trimethyl-N-(4-phenylphenyl)-1H-inden-5-amine
CID 134321166
bicyclo[4.1.0]hepta-1,3,5-triene;toluene
CID 173262949
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
butane;ethane;(2E)-2-[(E)-2-ethynylpent-2-enylidene]-3,3-dimethyl-1H-indene;(Z,3E)-3-[3-(4-methylphenyl)-3-phenyl-1H-cyclopenta[b]naphthalen-2-ylidene]prop-1-en-1-amine;(3E)-penta-1,3-diene;propane
CID 144857302
(5Z,7Z)-3-methylnona-1,5,7-triene
CID 142930221
(3S,5Z)-3-methylhepta-1,5-diene
CID 24884419
(2E)-2-[(Z)-3-fluoro-2-methylprop-2-enylidene]-3,3-dimethyl-1H-indene
CID 144645431
ethane;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
CID 142555461
ethane;methane;2-methylpropane;toluene
CID 161130755
bis(2-methylprop-1-ene);toluene
CID 158339604
3-methylbut-3-en-2-ol;toluene
CID 91227774

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene?
The IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene (CID 143363633) is (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene.
What is the SMILES notation for (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene?
The canonical SMILES for (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene is C.C.C.C.C=CC(C)C/C=C(\C)C1(C)/C(=C/C=C\C)Cc2ccccc21.Cc1ccccc1.
What is the InChIKey of (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene?
The InChIKey is VNSKLUKSOZZJHW-CLZJEKBMSA-N. The full InChI is InChI=1S/C22H28.C7H8.4CH4/c1-6-8-12-20-16-19-11-9-10-13-21(19)22(20,5)18(4)15-14-17(3)7-2;1-7-5-3-2-4-6-7;;;;/h6-13,15,17H,2,14,16H2,1,3-5H3;2-6H,1H3;4*1H4/b8-6-,18-15+,20-12+;;;;;.
What are the key properties of (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene?
(2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene has a molecular weight of 448.78 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-but-2-enylidene]-3-methyl-3-[(2E)-5-methylhepta-2,6-dien-2-yl]-1H-indene;methane;toluene is sourced from PubChem (CID 143363633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).