3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol

C27H40O6 — CID 154291446

IUPAC3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol
SMILESCc1cccc(OCCCOCCCO)c1Cc1c(C)cccc1OCCCOCCCO
InChIInChI=1S/C27H40O6/c1-22-9-3-11-26(32-19-7-17-30-15-5-13-28)24(22)21-25-23(2)10-4-12-27(25)33-20-8-18-31-16-6-14-29/h3-4,9-12,28-29H,5-8,13-21H2,1-2H3
InChIKeyHXKMVHXHDUVKQE-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.23
Rot. Bonds18

About 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol

3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol (PubChem CID 154291446) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol
PubChem CID154291446
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol
SMILESCc1cccc(OCCCOCCCO)c1Cc1c(C)cccc1OCCCOCCCO
InChIInChI=1S/C27H40O6/c1-22-9-3-11-26(32-19-7-17-30-15-5-13-28)24(22)21-25-23(2)10-4-12-27(25)33-20-8-18-31-16-6-14-29/h3-4,9-12,28-29H,5-8,13-21H2,1-2H3
InChIKeyHXKMVHXHDUVKQE-UHFFFAOYSA-N
XLogP4.23
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methylphenoxy)undecan-1-ol
CID 123672662
3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
N-ethyl-2-[3-(2-methylphenoxy)propoxy]ethanamine
CID 82353873
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
1-[3-(2,3-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354088
2-(2-butyl-3-fluorophenoxy)ethanol
CID 58241917
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
3-[2-(3-phenoxypropoxy)ethoxy]propan-1-ol
CID 23045273
2-[4-(2-methylphenoxy)butoxy]ethanamine
CID 82352615
3-(4-methylnaphthalen-1-yl)oxypropan-1-ol
CID 15349996
2-[2-[2-(2,6-dimethylphenyl)ethoxy]ethyl]-1,3-dimethylbenzene
CID 139601622

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol?
The IUPAC name of 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol (CID 154291446) is 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol.
What is the SMILES notation for 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol?
The canonical SMILES for 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol is Cc1cccc(OCCCOCCCO)c1Cc1c(C)cccc1OCCCOCCCO.
What is the InChIKey of 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol?
The InChIKey is HXKMVHXHDUVKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-22-9-3-11-26(32-19-7-17-30-15-5-13-28)24(22)21-25-23(2)10-4-12-27(25)33-20-8-18-31-16-6-14-29/h3-4,9-12,28-29H,5-8,13-21H2,1-2H3.
What are the key properties of 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol?
3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol has a molecular weight of 460.61 g/mol, XLogP of 4.23, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol is sourced from PubChem (CID 154291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).