5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal

C16H16O3 — CID 142025780

IUPAC5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal
SMILESC=C1C=C(OCCCCC=O)c2ccccc2C1=O
InChIInChI=1S/C16H16O3/c1-12-11-15(19-10-6-2-5-9-17)13-7-3-4-8-14(13)16(12)18/h3-4,7-9,11H,1-2,5-6,10H2
InChIKeyFRXNXKIFBVZOSB-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.17
Rot. Bonds6

About 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal

5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal (PubChem CID 142025780) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal.

Molecular Properties

Compound Name5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal
PubChem CID142025780
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal
SMILESC=C1C=C(OCCCCC=O)c2ccccc2C1=O
InChIInChI=1S/C16H16O3/c1-12-11-15(19-10-6-2-5-9-17)13-7-3-4-8-14(13)16(12)18/h3-4,7-9,11H,1-2,5-6,10H2
InChIKeyFRXNXKIFBVZOSB-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal?
The IUPAC name of 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal (CID 142025780) is 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal.
What is the SMILES notation for 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal?
The canonical SMILES for 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal is C=C1C=C(OCCCCC=O)c2ccccc2C1=O.
What is the InChIKey of 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal?
The InChIKey is FRXNXKIFBVZOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12-11-15(19-10-6-2-5-9-17)13-7-3-4-8-14(13)16(12)18/h3-4,7-9,11H,1-2,5-6,10H2.
What are the key properties of 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal?
5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal has a molecular weight of 256.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylidene-4-oxonaphthalen-1-yl)oxypentanal is sourced from PubChem (CID 142025780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).