2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol

C21H44O4 — CID 145261710

IUPAC2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol
SMILESCCCCC(CC)CO.CCCCC(CC)COC1COCC(O)C1
InChIInChI=1S/C13H26O3.C8H18O/c1-3-5-6-11(4-2)8-16-13-7-12(14)9-15-10-13;1-3-5-6-8(4-2)7-9/h11-14H,3-10H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyDNYLIHMNXCCXMV-UHFFFAOYSA-N
MW360.58 g/mol
LogP4.56
Rot. Bonds12

About 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol

2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol (PubChem CID 145261710) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol.

Molecular Properties

Compound Name2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol
PubChem CID145261710
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Name2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol
SMILESCCCCC(CC)CO.CCCCC(CC)COC1COCC(O)C1
InChIInChI=1S/C13H26O3.C8H18O/c1-3-5-6-11(4-2)8-16-13-7-12(14)9-15-10-13;1-3-5-6-8(4-2)7-9/h11-14H,3-10H2,1-2H3;8-9H,3-7H2,1-2H3
InChIKeyDNYLIHMNXCCXMV-UHFFFAOYSA-N
XLogP4.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethylhexoxy)oxan-3-ol
CID 126614753
[(2S,4S)-4-(2-ethylhexoxy)oxolan-2-yl]methanol
CID 126614766
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032
2-ethylhexan-1-ol;trichlorotitanium
CID 22251739
2-ethylhexan-1-ol;2-hexyloctan-1-ol
CID 146216303
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
CID 159249113
CID 159249113
2-ethyldodecan-1-ol
CID 545553
hexakis(dimethylazanide);2-ethylhexan-1-ol;hexan-1-ol;bis(titanium(3+))
CID 173312153
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol?
The IUPAC name of 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol (CID 145261710) is 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol.
What is the SMILES notation for 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol?
The canonical SMILES for 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol is CCCCC(CC)CO.CCCCC(CC)COC1COCC(O)C1.
What is the InChIKey of 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol?
The InChIKey is DNYLIHMNXCCXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3.C8H18O/c1-3-5-6-11(4-2)8-16-13-7-12(14)9-15-10-13;1-3-5-6-8(4-2)7-9/h11-14H,3-10H2,1-2H3;8-9H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol?
2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol has a molecular weight of 360.58 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-ol;5-(2-ethylhexoxy)oxan-3-ol is sourced from PubChem (CID 145261710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).