6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one

C25H28O3 — CID 101213115

IUPAC6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one
SMILESC=CCC(CC#CC(C)=O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H28O3/c1-3-16-25(17-10-11-22(2)26,20-27-18-23-12-6-4-7-13-23)21-28-19-24-14-8-5-9-15-24/h3-9,12-15H,1,16-21H2,2H3
InChIKeyGKRRDBZQAPGJAF-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.97
Rot. Bonds11

About 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one

6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one (PubChem CID 101213115) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one.

Molecular Properties

Compound Name6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one
PubChem CID101213115
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one
SMILESC=CCC(CC#CC(C)=O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H28O3/c1-3-16-25(17-10-11-22(2)26,20-27-18-23-12-6-4-7-13-23)21-28-19-24-14-8-5-9-15-24/h3-9,12-15H,1,16-21H2,2H3
InChIKeyGKRRDBZQAPGJAF-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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[1-phenylmethoxy-2-(phenylmethoxymethyl)pent-4-en-2-yl]benzene
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(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one?
The IUPAC name of 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one (CID 101213115) is 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one.
What is the SMILES notation for 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one?
The canonical SMILES for 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one is C=CCC(CC#CC(C)=O)(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one?
The InChIKey is GKRRDBZQAPGJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-3-16-25(17-10-11-22(2)26,20-27-18-23-12-6-4-7-13-23)21-28-19-24-14-8-5-9-15-24/h3-9,12-15H,1,16-21H2,2H3.
What are the key properties of 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one?
6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one has a molecular weight of 376.50 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(phenylmethoxymethyl)non-8-en-3-yn-2-one is sourced from PubChem (CID 101213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).