3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol

C14H26O4 — CID 71023522

IUPAC3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol
SMILESCCCCOC1=CC(OCCCC)C(C)OC1O
InChIInChI=1S/C14H26O4/c1-4-6-8-16-12-10-13(17-9-7-5-2)14(15)18-11(12)3/h10-12,14-15H,4-9H2,1-3H3
InChIKeyBZZOLRKIIOHWNK-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.61
Rot. Bonds8

About 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol

3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol (PubChem CID 71023522) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol.

Molecular Properties

Compound Name3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol
PubChem CID71023522
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol
SMILESCCCCOC1=CC(OCCCC)C(C)OC1O
InChIInChI=1S/C14H26O4/c1-4-6-8-16-12-10-13(17-9-7-5-2)14(15)18-11(12)3/h10-12,14-15H,4-9H2,1-3H3
InChIKeyBZZOLRKIIOHWNK-UHFFFAOYSA-N
XLogP2.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol?
The IUPAC name of 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol (CID 71023522) is 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol.
What is the SMILES notation for 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol?
The canonical SMILES for 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol is CCCCOC1=CC(OCCCC)C(C)OC1O.
What is the InChIKey of 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol?
The InChIKey is BZZOLRKIIOHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-6-8-16-12-10-13(17-9-7-5-2)14(15)18-11(12)3/h10-12,14-15H,4-9H2,1-3H3.
What are the key properties of 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol?
3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol has a molecular weight of 258.36 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutoxy-2-methyl-3,6-dihydro-2H-pyran-6-ol is sourced from PubChem (CID 71023522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).