2-dotriacontyl-2,5-dihydropyran-6-one

C37H70O2 — CID 123999282

IUPAC2-dotriacontyl-2,5-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C=CCC(=O)O1
InChIInChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-36-34-32-35-37(38)39-36/h32,34,36H,2-31,33,35H2,1H3
InChIKeyHXJLUDPIDUUMKL-UHFFFAOYSA-N
MW546.97 g/mol
LogP12.97
Rot. Bonds31

About 2-dotriacontyl-2,5-dihydropyran-6-one

2-dotriacontyl-2,5-dihydropyran-6-one (PubChem CID 123999282) has the molecular formula C37H70O2 and a molecular weight of 546.97 g/mol. Its IUPAC name is 2-dotriacontyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name2-dotriacontyl-2,5-dihydropyran-6-one
PubChem CID123999282
Molecular FormulaC37H70O2
Molecular Weight546.97 g/mol
Exact Mass546.54
IUPAC Name2-dotriacontyl-2,5-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C=CCC(=O)O1
InChIInChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-36-34-32-35-37(38)39-36/h32,34,36H,2-31,33,35H2,1H3
InChIKeyHXJLUDPIDUUMKL-UHFFFAOYSA-N
XLogP12.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-nonyl-2,3-dihydropyran-6-one
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(5S)-5-tridecyloxolan-2-one
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(5S)-5-pentacosyloxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-dotriacontyl-2,5-dihydropyran-6-one?
The IUPAC name of 2-dotriacontyl-2,5-dihydropyran-6-one (CID 123999282) is 2-dotriacontyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 2-dotriacontyl-2,5-dihydropyran-6-one?
The canonical SMILES for 2-dotriacontyl-2,5-dihydropyran-6-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C=CCC(=O)O1.
What is the InChIKey of 2-dotriacontyl-2,5-dihydropyran-6-one?
The InChIKey is HXJLUDPIDUUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-36-34-32-35-37(38)39-36/h32,34,36H,2-31,33,35H2,1H3.
What are the key properties of 2-dotriacontyl-2,5-dihydropyran-6-one?
2-dotriacontyl-2,5-dihydropyran-6-one has a molecular weight of 546.97 g/mol, XLogP of 12.97, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dotriacontyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 123999282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).