(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene

C22H32 — CID 59880402

IUPAC(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene
SMILES[2H]/C=C/C1=C(C)C2=C(C)/C(=C/C=C/C)CC(C)(C)C2C(C)(C)C1
InChIInChI=1S/C22H32/c1-9-11-12-18-14-22(7,8)20-19(16(18)4)15(3)17(10-2)13-21(20,5)6/h9-12,20H,2,13-14H2,1,3-8H3/b11-9+,18-12+/i2D/b10-2+,11-9+,18-12+
InChIKeyOGTJEAJEVPCVFN-MBWBISEYSA-N
MW297.50 g/mol
LogP6.78
Rot. Bonds2

About (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene

(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene (PubChem CID 59880402) has the molecular formula C22H32 and a molecular weight of 297.50 g/mol. Its IUPAC name is (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene.

Molecular Properties

Compound Name(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene
PubChem CID59880402
Molecular FormulaC22H32
Molecular Weight297.50 g/mol
Exact Mass297.26
IUPAC Name(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene
SMILES[2H]/C=C/C1=C(C)C2=C(C)/C(=C/C=C/C)CC(C)(C)C2C(C)(C)C1
InChIInChI=1S/C22H32/c1-9-11-12-18-14-22(7,8)20-19(16(18)4)15(3)17(10-2)13-21(20,5)6/h9-12,20H,2,13-14H2,1,3-8H3/b11-9+,18-12+/i2D/b10-2+,11-9+,18-12+
InChIKeyOGTJEAJEVPCVFN-MBWBISEYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene with MolForge

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Related Compounds

(4Z)-4-[(Z)-but-2-enylidene]-2-ethenyl-1,3,3-trimethyl-5-methylidenecyclopentene;prop-1-ene
CID 145141144
(1Z)-1-[(Z)-but-2-enylidene]-2-methylidenecyclopentane;ethane
CID 143072942
(2E,3Z,5R,6S)-3-[(Z)-but-2-enylidene]-2-ethylidene-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyloxane
CID 153373189
[(7Z,8E)-7-[(Z)-but-2-enylidene]-2-butylsulfanyl-4-(2-cyclopentylethyl)-8-ethylidene-5-methyl-6H-quinazolin-5-yl]phosphane
CID 139470172
(1Z,2Z)-1-[(Z)-but-2-enylidene]-2-ethylidenecyclohexane;ethane
CID 142131776
(4E)-4-[(Z)-but-2-enylidene]-3,5-dimethylidenepyrrolidin-2-one
CID 155313173
1-but-2-enylidene-2-prop-1-enylcyclopentane
CID 131859563
(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 163038221
(4Z)-4-[(Z)-but-2-enylidene]-3-methylidenepiperidine-2-thione;ethane
CID 143288880
(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437349
(4aS,5S)-4a-benzyl-3-but-2-enylidene-5-hydroxy-1-methyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 91471904
(1Z,2Z)-1-[(Z)-but-2-enylidene]-2-ethylidenecycloheptane;ethane
CID 143536598

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene?
The IUPAC name of (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene (CID 59880402) is (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene.
What is the SMILES notation for (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene?
The canonical SMILES for (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene is [2H]/C=C/C1=C(C)C2=C(C)/C(=C/C=C/C)CC(C)(C)C2C(C)(C)C1.
What is the InChIKey of (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene?
The InChIKey is OGTJEAJEVPCVFN-MBWBISEYSA-N. The full InChI is InChI=1S/C22H32/c1-9-11-12-18-14-22(7,8)20-19(16(18)4)15(3)17(10-2)13-21(20,5)6/h9-12,20H,2,13-14H2,1,3-8H3/b11-9+,18-12+/i2D/b10-2+,11-9+,18-12+.
What are the key properties of (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene?
(3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene has a molecular weight of 297.50 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-but-2-enylidene]-6-(2-deuterioethenyl)-1,1,4,5,8,8-hexamethyl-7,8a-dihydro-2H-naphthalene is sourced from PubChem (CID 59880402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).