4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol

C14H30O4 — CID 123708983

IUPAC4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
SMILESCCC(C)(CCCO)OCCC(C)(C)OCCO
InChIInChI=1S/C14H30O4/c1-5-14(4,7-6-9-15)18-11-8-13(2,3)17-12-10-16/h15-16H,5-12H2,1-4H3
InChIKeyXVFSCRGURQIQIC-UHFFFAOYSA-N
MW262.39 g/mol
LogP2.12
Rot. Bonds11

About 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol

4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol (PubChem CID 123708983) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol.

Molecular Properties

Compound Name4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
PubChem CID123708983
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
SMILESCCC(C)(CCCO)OCCC(C)(C)OCCO
InChIInChI=1S/C14H30O4/c1-5-14(4,7-6-9-15)18-11-8-13(2,3)17-12-10-16/h15-16H,5-12H2,1-4H3
InChIKeyXVFSCRGURQIQIC-UHFFFAOYSA-N
XLogP2.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol?
The IUPAC name of 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol (CID 123708983) is 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol.
What is the SMILES notation for 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol?
The canonical SMILES for 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol is CCC(C)(CCCO)OCCC(C)(C)OCCO.
What is the InChIKey of 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol?
The InChIKey is XVFSCRGURQIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-5-14(4,7-6-9-15)18-11-8-13(2,3)17-12-10-16/h15-16H,5-12H2,1-4H3.
What are the key properties of 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol?
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol has a molecular weight of 262.39 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol is sourced from PubChem (CID 123708983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).