3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate

C16H22O3 — CID 56981739

IUPAC3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)C1=CCOC=C1
InChIInChI=1S/C16H22O3/c1-13(2)5-4-6-14(3)7-12-19-16(17)15-8-10-18-11-9-15/h5,7-10H,4,6,11-12H2,1-3H3
InChIKeyNQMMNWVDUQHFNB-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.69
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate

3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate (PubChem CID 56981739) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate
PubChem CID56981739
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)C1=CCOC=C1
InChIInChI=1S/C16H22O3/c1-13(2)5-4-6-14(3)7-12-19-16(17)15-8-10-18-11-9-15/h5,7-10H,4,6,11-12H2,1-3H3
InChIKeyNQMMNWVDUQHFNB-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate (CID 56981739) is 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate is CC(C)=CCCC(C)=CCOC(=O)C1=CCOC=C1.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate?
The InChIKey is NQMMNWVDUQHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-13(2)5-4-6-14(3)7-12-19-16(17)15-8-10-18-11-9-15/h5,7-10H,4,6,11-12H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate?
3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2H-pyran-4-carboxylate is sourced from PubChem (CID 56981739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).