2,4-dimethyl-8-propoxyoctan-4-ol

C13H28O2 — CID 567175

IUPAC2,4-dimethyl-8-propoxyoctan-4-ol
SMILESCCCOCCCCC(C)(O)CC(C)C
InChIInChI=1S/C13H28O2/c1-5-9-15-10-7-6-8-13(4,14)11-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyWNVCGATXLCZCDV-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.38
Rot. Bonds9

About 2,4-dimethyl-8-propoxyoctan-4-ol

2,4-dimethyl-8-propoxyoctan-4-ol (PubChem CID 567175) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2,4-dimethyl-8-propoxyoctan-4-ol.

Molecular Properties

Compound Name2,4-dimethyl-8-propoxyoctan-4-ol
PubChem CID567175
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2,4-dimethyl-8-propoxyoctan-4-ol
SMILESCCCOCCCCC(C)(O)CC(C)C
InChIInChI=1S/C13H28O2/c1-5-9-15-10-7-6-8-13(4,14)11-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyWNVCGATXLCZCDV-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4-dimethyl-8-propoxyoctan-4-ol?
The IUPAC name of 2,4-dimethyl-8-propoxyoctan-4-ol (CID 567175) is 2,4-dimethyl-8-propoxyoctan-4-ol.
What is the SMILES notation for 2,4-dimethyl-8-propoxyoctan-4-ol?
The canonical SMILES for 2,4-dimethyl-8-propoxyoctan-4-ol is CCCOCCCCC(C)(O)CC(C)C.
What is the InChIKey of 2,4-dimethyl-8-propoxyoctan-4-ol?
The InChIKey is WNVCGATXLCZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-5-9-15-10-7-6-8-13(4,14)11-12(2)3/h12,14H,5-11H2,1-4H3.
What are the key properties of 2,4-dimethyl-8-propoxyoctan-4-ol?
2,4-dimethyl-8-propoxyoctan-4-ol has a molecular weight of 216.36 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8-propoxyoctan-4-ol is sourced from PubChem (CID 567175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).