octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate

C21H22O3 — CID 70149356

IUPACocta-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate
SMILESCC=CCCC=CCOC(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H22O3/c1-2-3-4-5-6-9-14-24-21(23)16-20(22)19-13-12-17-10-7-8-11-18(17)15-19/h2-3,6-13,15H,4-5,14,16H2,1H3
InChIKeyMNGLUNSDNQWYEB-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.87
Rot. Bonds8

About octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate

octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate (PubChem CID 70149356) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate.

Molecular Properties

Compound Nameocta-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate
PubChem CID70149356
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nameocta-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate
SMILESCC=CCCC=CCOC(=O)CC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H22O3/c1-2-3-4-5-6-9-14-24-21(23)16-20(22)19-13-12-17-10-7-8-11-18(17)15-19/h2-3,6-13,15H,4-5,14,16H2,1H3
InChIKeyMNGLUNSDNQWYEB-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate?
The IUPAC name of octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate (CID 70149356) is octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate.
What is the SMILES notation for octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate?
The canonical SMILES for octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate is CC=CCCC=CCOC(=O)CC(=O)c1ccc2ccccc2c1.
What is the InChIKey of octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate?
The InChIKey is MNGLUNSDNQWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-3-4-5-6-9-14-24-21(23)16-20(22)19-13-12-17-10-7-8-11-18(17)15-19/h2-3,6-13,15H,4-5,14,16H2,1H3.
What are the key properties of octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate?
octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate has a molecular weight of 322.40 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,6-dienyl 3-naphthalen-2-yl-3-oxopropanoate is sourced from PubChem (CID 70149356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).