2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene

C17H18 — CID 145390100

IUPAC2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
SMILESC=C(C)/C=C/c1ccc2cc(CC)ccc2c1
InChIInChI=1S/C17H18/c1-4-14-7-9-17-12-15(6-5-13(2)3)8-10-16(17)11-14/h5-12H,2,4H2,1,3H3/b6-5+
InChIKeyWQICWZQSYARCQF-AATRIKPKSA-N
MW222.33 g/mol
LogP4.99
Rot. Bonds3

About 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene

2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene (PubChem CID 145390100) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene.

Molecular Properties

Compound Name2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
PubChem CID145390100
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
SMILESC=C(C)/C=C/c1ccc2cc(CC)ccc2c1
InChIInChI=1S/C17H18/c1-4-14-7-9-17-12-15(6-5-13(2)3)8-10-16(17)11-14/h5-12H,2,4H2,1,3H3/b6-5+
InChIKeyWQICWZQSYARCQF-AATRIKPKSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
CID 142934935
2-[(E)-2-(4-ethylphenyl)ethenyl]-6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]anthracene
CID 88860115
1-(6-ethylnaphthalen-2-yl)ethanone
CID 23046884
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
ethane;2-ethylnaphthalene
CID 90684887
N-(2,4-dimethylphenyl)-1-[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]propan-2-imine
CID 146649498
2-ethyl-6-fluoronaphthalene
CID 58787061
2,6-bis(6-ethylnaphthalen-2-yl)anthracene
CID 59141275
6-ethylnaphthalene-2-thiol
CID 139481477
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
ethylbenzene;5-[hydrazinyl-naphthalen-2-yl-(naphthalen-2-ylmethylamino)methyl]-2-[(1Z)-3-methylbuta-1,3-dienyl]aniline
CID 145381266

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene?
The IUPAC name of 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene (CID 145390100) is 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene.
What is the SMILES notation for 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene?
The canonical SMILES for 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene is C=C(C)/C=C/c1ccc2cc(CC)ccc2c1.
What is the InChIKey of 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene?
The InChIKey is WQICWZQSYARCQF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18/c1-4-14-7-9-17-12-15(6-5-13(2)3)8-10-16(17)11-14/h5-12H,2,4H2,1,3H3/b6-5+.
What are the key properties of 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene?
2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene has a molecular weight of 222.33 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene is sourced from PubChem (CID 145390100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).