3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol

C13H27NO — CID 123257845

IUPAC3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol
SMILESCCCC(CC)C(C)/N=C(\C)C(C)CO
InChIInChI=1S/C13H27NO/c1-6-8-13(7-2)12(5)14-11(4)10(3)9-15/h10,12-13,15H,6-9H2,1-5H3/b14-11+
InChIKeyFCZLUIOEEGJZSE-SDNWHVSQSA-N
MW213.36 g/mol
LogP3.29
Rot. Bonds7

About 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol

3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol (PubChem CID 123257845) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol
PubChem CID123257845
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol
SMILESCCCC(CC)C(C)/N=C(\C)C(C)CO
InChIInChI=1S/C13H27NO/c1-6-8-13(7-2)12(5)14-11(4)10(3)9-15/h10,12-13,15H,6-9H2,1-5H3/b14-11+
InChIKeyFCZLUIOEEGJZSE-SDNWHVSQSA-N
XLogP3.29
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol?
The IUPAC name of 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol (CID 123257845) is 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol.
What is the SMILES notation for 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol?
The canonical SMILES for 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol is CCCC(CC)C(C)/N=C(\C)C(C)CO.
What is the InChIKey of 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol?
The InChIKey is FCZLUIOEEGJZSE-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-8-13(7-2)12(5)14-11(4)10(3)9-15/h10,12-13,15H,6-9H2,1-5H3/b14-11+.
What are the key properties of 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol?
3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylhexan-2-ylimino)-2-methylbutan-1-ol is sourced from PubChem (CID 123257845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).