3-(2-ethylhexoxy)hexane-2,5-diol

C14H30O3 — CID 123693494

IUPAC3-(2-ethylhexoxy)hexane-2,5-diol
SMILESCCCCC(CC)COC(CC(C)O)C(C)O
InChIInChI=1S/C14H30O3/c1-5-7-8-13(6-2)10-17-14(12(4)16)9-11(3)15/h11-16H,5-10H2,1-4H3
InChIKeyKHLCBVLWLOEIOR-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.74
Rot. Bonds10

About 3-(2-ethylhexoxy)hexane-2,5-diol

3-(2-ethylhexoxy)hexane-2,5-diol (PubChem CID 123693494) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)hexane-2,5-diol.

Molecular Properties

Compound Name3-(2-ethylhexoxy)hexane-2,5-diol
PubChem CID123693494
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name3-(2-ethylhexoxy)hexane-2,5-diol
SMILESCCCCC(CC)COC(CC(C)O)C(C)O
InChIInChI=1S/C14H30O3/c1-5-7-8-13(6-2)10-17-14(12(4)16)9-11(3)15/h11-16H,5-10H2,1-4H3
InChIKeyKHLCBVLWLOEIOR-UHFFFAOYSA-N
XLogP2.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-ethyloctan-2-ol
CID 7015159
3-(1-ethoxyethoxymethyl)heptane
CID 173293823
5,8-diethyl-6-(2-ethylhexoxy)dodecane
CID 123215209
3-amino-2-(2-ethylhexoxy)-4-methylpentan-1-ol
CID 114358105
3-(difluoromethoxymethyl)heptane
CID 162429038
1-(3-methyloctan-4-yloxy)propan-2-ol
CID 142712331
2,2-bis(2-ethylhexoxy)ethanol
CID 118435982
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
CID 175210786
5-ethylnonane-2,3-diol
CID 87935287
3-(heptan-3-yloxymethyl)heptane
CID 90211738
2-(2-ethylhexoxy)-1-octoxypropan-1-ol
CID 87255804

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)hexane-2,5-diol?
The IUPAC name of 3-(2-ethylhexoxy)hexane-2,5-diol (CID 123693494) is 3-(2-ethylhexoxy)hexane-2,5-diol.
What is the SMILES notation for 3-(2-ethylhexoxy)hexane-2,5-diol?
The canonical SMILES for 3-(2-ethylhexoxy)hexane-2,5-diol is CCCCC(CC)COC(CC(C)O)C(C)O.
What is the InChIKey of 3-(2-ethylhexoxy)hexane-2,5-diol?
The InChIKey is KHLCBVLWLOEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-5-7-8-13(6-2)10-17-14(12(4)16)9-11(3)15/h11-16H,5-10H2,1-4H3.
What are the key properties of 3-(2-ethylhexoxy)hexane-2,5-diol?
3-(2-ethylhexoxy)hexane-2,5-diol has a molecular weight of 246.39 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)hexane-2,5-diol is sourced from PubChem (CID 123693494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).