2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde

C22H40O2 — CID 88667746

IUPAC2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde
SMILESCCCCCCCCC1=COC(C=O)(CCCCCCCC)CC1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-11-13-15-21-16-18-22(20-23,24-19-21)17-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyIVDVIVALUHBKNO-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.12
Rot. Bonds15

About 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde

2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde (PubChem CID 88667746) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde.

Molecular Properties

Compound Name2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde
PubChem CID88667746
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde
SMILESCCCCCCCCC1=COC(C=O)(CCCCCCCC)CC1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-11-13-15-21-16-18-22(20-23,24-19-21)17-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyIVDVIVALUHBKNO-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde?
The IUPAC name of 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde (CID 88667746) is 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde.
What is the SMILES notation for 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde?
The canonical SMILES for 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde is CCCCCCCCC1=COC(C=O)(CCCCCCCC)CC1.
What is the InChIKey of 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde?
The InChIKey is IVDVIVALUHBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-7-9-11-13-15-21-16-18-22(20-23,24-19-21)17-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde?
2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde has a molecular weight of 336.56 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-3,4-dihydropyran-2-carbaldehyde is sourced from PubChem (CID 88667746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).