(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one

C21H22O — CID 143060611

IUPAC(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)c1ccc2cc(C(C)CC)ccc2c1
InChIInChI=1S/C21H22O/c1-5-8-16(7-3)21(22)20-12-11-18-13-17(15(4)6-2)9-10-19(18)14-20/h5,7-15H,1,3,6H2,2,4H3/b16-8+
InChIKeyGAWUGMNDNSYJJB-LZYBPNLTSA-N
MW290.41 g/mol
LogP5.83
Rot. Bonds6

About (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one

(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one (PubChem CID 143060611) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one
PubChem CID143060611
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one
SMILESC=C/C=C(\C=C)C(=O)c1ccc2cc(C(C)CC)ccc2c1
InChIInChI=1S/C21H22O/c1-5-8-16(7-3)21(22)20-12-11-18-13-17(15(4)6-2)9-10-19(18)14-20/h5,7-15H,1,3,6H2,2,4H3/b16-8+
InChIKeyGAWUGMNDNSYJJB-LZYBPNLTSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
2-butan-2-yl-9-methylpentacene
CID 20764702
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
5-butan-2-yl-1-benzofuran-2-carboxamide
CID 155041385
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate
CID 58070662
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one (CID 143060611) is (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one is C=C/C=C(\C=C)C(=O)c1ccc2cc(C(C)CC)ccc2c1.
What is the InChIKey of (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one?
The InChIKey is GAWUGMNDNSYJJB-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H22O/c1-5-8-16(7-3)21(22)20-12-11-18-13-17(15(4)6-2)9-10-19(18)14-20/h5,7-15H,1,3,6H2,2,4H3/b16-8+.
What are the key properties of (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one?
(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one has a molecular weight of 290.41 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one is sourced from PubChem (CID 143060611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).