5-phenacylidenenonanal

C17H22O2 — CID 71404073

IUPAC5-phenacylidenenonanal
SMILESCCCCC(=CC(=O)c1ccccc1)CCCC=O
InChIInChI=1S/C17H22O2/c1-2-3-9-15(10-7-8-13-18)14-17(19)16-11-5-4-6-12-16/h4-6,11-14H,2-3,7-10H2,1H3
InChIKeyVXXMHBSCSLXEKI-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.36
Rot. Bonds9

About 5-phenacylidenenonanal

5-phenacylidenenonanal (PubChem CID 71404073) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-phenacylidenenonanal.

Molecular Properties

Compound Name5-phenacylidenenonanal
PubChem CID71404073
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name5-phenacylidenenonanal
SMILESCCCCC(=CC(=O)c1ccccc1)CCCC=O
InChIInChI=1S/C17H22O2/c1-2-3-9-15(10-7-8-13-18)14-17(19)16-11-5-4-6-12-16/h4-6,11-14H,2-3,7-10H2,1H3
InChIKeyVXXMHBSCSLXEKI-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenacylidenenonanal?
The IUPAC name of 5-phenacylidenenonanal (CID 71404073) is 5-phenacylidenenonanal.
What is the SMILES notation for 5-phenacylidenenonanal?
The canonical SMILES for 5-phenacylidenenonanal is CCCCC(=CC(=O)c1ccccc1)CCCC=O.
What is the InChIKey of 5-phenacylidenenonanal?
The InChIKey is VXXMHBSCSLXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-9-15(10-7-8-13-18)14-17(19)16-11-5-4-6-12-16/h4-6,11-14H,2-3,7-10H2,1H3.
What are the key properties of 5-phenacylidenenonanal?
5-phenacylidenenonanal has a molecular weight of 258.36 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacylidenenonanal is sourced from PubChem (CID 71404073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).