7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol

C14H30O5 — CID 19598171

IUPAC7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol
SMILESCC(O)COC(CO)CCC(C)C(O)C(C)(C)CO
InChIInChI=1S/C14H30O5/c1-10(13(18)14(3,4)9-16)5-6-12(7-15)19-8-11(2)17/h10-13,15-18H,5-9H2,1-4H3
InChIKeyZXOGWTMYVVCFMJ-UHFFFAOYSA-N
MW278.39 g/mol
LogP0.54
Rot. Bonds10

About 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol

7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol (PubChem CID 19598171) has the molecular formula C14H30O5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol.

Molecular Properties

Compound Name7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol
PubChem CID19598171
Molecular FormulaC14H30O5
Molecular Weight278.39 g/mol
Exact Mass278.21
IUPAC Name7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol
SMILESCC(O)COC(CO)CCC(C)C(O)C(C)(C)CO
InChIInChI=1S/C14H30O5/c1-10(13(18)14(3,4)9-16)5-6-12(7-15)19-8-11(2)17/h10-13,15-18H,5-9H2,1-4H3
InChIKeyZXOGWTMYVVCFMJ-UHFFFAOYSA-N
XLogP0.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol
CID 88739226
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2,2,4-trimethylpentane-1,3-diol
CID 158532131
ethanol;2-(2-hydroxypropoxy)pentane-1,5-diol
CID 87266481
2-[3-hydroxy-2-(2-hydroxypropoxy)propyl]tetradecanoic acid
CID 87896935
1-(2-hydroxypropoxy)propane-1,2,3-triol
CID 88703009
1-heptan-4-yloxypropan-2-ol
CID 140681787
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
1-(2-hydroxypropoxy)ethane-1,2-diol
CID 54202578
2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]heptane-1,4,7-triol
CID 91141504
(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-hydroxypropoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 135398128
2-[(2S)-2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 57250995

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol?
The IUPAC name of 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol (CID 19598171) is 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol.
What is the SMILES notation for 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol?
The canonical SMILES for 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol is CC(O)COC(CO)CCC(C)C(O)C(C)(C)CO.
What is the InChIKey of 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol?
The InChIKey is ZXOGWTMYVVCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5/c1-10(13(18)14(3,4)9-16)5-6-12(7-15)19-8-11(2)17/h10-13,15-18H,5-9H2,1-4H3.
What are the key properties of 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol?
7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol has a molecular weight of 278.39 g/mol, XLogP of 0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol is sourced from PubChem (CID 19598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).