3-anthracen-9-ylbut-2-enal

C18H14O — CID 174857112

IUPAC3-anthracen-9-ylbut-2-enal
SMILESCC(=CC=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14O/c1-13(10-11-19)18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-12H,1H3
InChIKeyBTYPYBQWNYBAQM-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.60
Rot. Bonds2

About 3-anthracen-9-ylbut-2-enal

3-anthracen-9-ylbut-2-enal (PubChem CID 174857112) has the molecular formula C18H14O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-anthracen-9-ylbut-2-enal.

Molecular Properties

Compound Name3-anthracen-9-ylbut-2-enal
PubChem CID174857112
Molecular FormulaC18H14O
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name3-anthracen-9-ylbut-2-enal
SMILESCC(=CC=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14O/c1-13(10-11-19)18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-12H,1H3
InChIKeyBTYPYBQWNYBAQM-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-naphthalen-1-ylbut-2-enal
CID 138583647
3-(anthracene-9-carbonyl)pentane-2,4-dione
CID 102379798
2-oxo-2-pentaphen-13-ylacetaldehyde
CID 174594406
propan-2-yl anthracene-9-carboxylate
CID 12646743
(E)-3-(2-fluorophenyl)but-2-enal
CID 90147584
1-(1-hydroxyanthracen-9-yl)ethanone
CID 21140475
9-(2-methylprop-1-enyl)anthracene
CID 59708728
1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371
N-(1-hydroxy-3-oxopropan-2-yl)anthracene-9-carboxamide
CID 89260917
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
2-oxo-2-pentacen-6-ylacetaldehyde
CID 87834317
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-ylbut-2-enal?
The IUPAC name of 3-anthracen-9-ylbut-2-enal (CID 174857112) is 3-anthracen-9-ylbut-2-enal.
What is the SMILES notation for 3-anthracen-9-ylbut-2-enal?
The canonical SMILES for 3-anthracen-9-ylbut-2-enal is CC(=CC=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-anthracen-9-ylbut-2-enal?
The InChIKey is BTYPYBQWNYBAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O/c1-13(10-11-19)18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-12H,1H3.
What are the key properties of 3-anthracen-9-ylbut-2-enal?
3-anthracen-9-ylbut-2-enal has a molecular weight of 246.31 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-ylbut-2-enal is sourced from PubChem (CID 174857112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).