3-methoxy-3-propyloctan-1-ol

C12H26O2 — CID 142753036

IUPAC3-methoxy-3-propyloctan-1-ol
SMILESCCCCCC(CCC)(CCO)OC
InChIInChI=1S/C12H26O2/c1-4-6-7-9-12(14-3,8-5-2)10-11-13/h13H,4-11H2,1-3H3
InChIKeyOSXWFCZIMIOIPQ-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.13
Rot. Bonds9

About 3-methoxy-3-propyloctan-1-ol

3-methoxy-3-propyloctan-1-ol (PubChem CID 142753036) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-methoxy-3-propyloctan-1-ol.

Molecular Properties

Compound Name3-methoxy-3-propyloctan-1-ol
PubChem CID142753036
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3-methoxy-3-propyloctan-1-ol
SMILESCCCCCC(CCC)(CCO)OC
InChIInChI=1S/C12H26O2/c1-4-6-7-9-12(14-3,8-5-2)10-11-13/h13H,4-11H2,1-3H3
InChIKeyOSXWFCZIMIOIPQ-UHFFFAOYSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.13
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 3-methoxy-3-propyloctan-1-ol?
The IUPAC name of 3-methoxy-3-propyloctan-1-ol (CID 142753036) is 3-methoxy-3-propyloctan-1-ol.
What is the SMILES notation for 3-methoxy-3-propyloctan-1-ol?
The canonical SMILES for 3-methoxy-3-propyloctan-1-ol is CCCCCC(CCC)(CCO)OC.
What is the InChIKey of 3-methoxy-3-propyloctan-1-ol?
The InChIKey is OSXWFCZIMIOIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-6-7-9-12(14-3,8-5-2)10-11-13/h13H,4-11H2,1-3H3.
What are the key properties of 3-methoxy-3-propyloctan-1-ol?
3-methoxy-3-propyloctan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-propyloctan-1-ol is sourced from PubChem (CID 142753036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).