4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol

C23H48O7 — CID 134254438

IUPAC4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol
SMILESCCC(C)(CCCOC(C)(C)CCCO)OCCCOCC(O)COCCCCO
InChIInChI=1S/C23H48O7/c1-5-23(4,12-9-17-29-22(2,3)11-8-14-25)30-18-10-16-28-20-21(26)19-27-15-7-6-13-24/h21,24-26H,5-20H2,1-4H3
InChIKeySFBOPCKBBHIMFF-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.08
Rot. Bonds22

About 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol

4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol (PubChem CID 134254438) has the molecular formula C23H48O7 and a molecular weight of 436.63 g/mol. Its IUPAC name is 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol
PubChem CID134254438
Molecular FormulaC23H48O7
Molecular Weight436.63 g/mol
Exact Mass436.34
IUPAC Name4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol
SMILESCCC(C)(CCCOC(C)(C)CCCO)OCCCOCC(O)COCCCCO
InChIInChI=1S/C23H48O7/c1-5-23(4,12-9-17-29-22(2,3)11-8-14-25)30-18-10-16-28-20-21(26)19-27-15-7-6-13-24/h21,24-26H,5-20H2,1-4H3
InChIKeySFBOPCKBBHIMFF-UHFFFAOYSA-N
XLogP3.08
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
5-[5-[5-[4-[3-[5-[5-(4-hydroxybutoxy)pentoxy]-5-methylhexoxy]propoxy]-2,3,3,4-tetramethylpentoxy]-5-methylhexoxy]-5-methylhexoxy]-5-methylhexan-1-ol
CID 166789200
4-(3-methyl-3-pentoxybutoxy)butan-1-ol
CID 166741277
7-[6-(8-hydroxy-2,6-dimethyloctan-2-yl)oxyhexoxy]-3,7-dimethyloctan-1-ol;7-(6-hydroxyhexoxy)-3,7-dimethyloctan-1-ol;7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 159888047
7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 155653781
1-[4-amino-4-[4-fluoro-4-[3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propoxy]pentoxy]pentoxy]-3-(2-hydroxyethoxy)propan-2-ol
CID 134254442
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylhexan-1-amine
CID 90861062
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol?
The IUPAC name of 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol (CID 134254438) is 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol.
What is the SMILES notation for 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol?
The canonical SMILES for 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol is CCC(C)(CCCOC(C)(C)CCCO)OCCCOCC(O)COCCCCO.
What is the InChIKey of 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol?
The InChIKey is SFBOPCKBBHIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O7/c1-5-23(4,12-9-17-29-22(2,3)11-8-14-25)30-18-10-16-28-20-21(26)19-27-15-7-6-13-24/h21,24-26H,5-20H2,1-4H3.
What are the key properties of 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol?
4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol has a molecular weight of 436.63 g/mol, XLogP of 3.08, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]propoxy]-4-methylhexoxy]-4-methylpentan-1-ol is sourced from PubChem (CID 134254438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).