1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane

C26H54O3 — CID 58682905

IUPAC1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
SMILESCC(C)CCCC(C)CCOCCCOCCCOCCC(C)CCCC(C)C
InChIInChI=1S/C26H54O3/c1-23(2)11-7-13-25(5)15-21-28-19-9-17-27-18-10-20-29-22-16-26(6)14-8-12-24(3)4/h23-26H,7-22H2,1-6H3
InChIKeyPCCHGMKJJDOBPF-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.52
Rot. Bonds22

About 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane

1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane (PubChem CID 58682905) has the molecular formula C26H54O3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane.

Molecular Properties

Compound Name1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
PubChem CID58682905
Molecular FormulaC26H54O3
Molecular Weight414.72 g/mol
Exact Mass414.41
IUPAC Name1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
SMILESCC(C)CCCC(C)CCOCCCOCCCOCCC(C)CCCC(C)C
InChIInChI=1S/C26H54O3/c1-23(2)11-7-13-25(5)15-21-28-19-9-17-27-18-10-20-29-22-16-26(6)14-8-12-24(3)4/h23-26H,7-22H2,1-6H3
InChIKeyPCCHGMKJJDOBPF-UHFFFAOYSA-N
XLogP7.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-(3,7-dimethyloctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102323659
1-(3,7-dimethyloctoxy)-10,10-dimethylundecane
CID 139372229
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
2,5,9,13-tetramethyltetradecane
CID 58292409
3-[5-(3-aminopropoxy)-3-methylpentoxy]propan-1-amine
CID 6454523
1-(3-methoxypropoxy)-3-methylbutane
CID 18925853
1-methoxy-4,8-dimethylnonane
CID 90974533

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane?
The IUPAC name of 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane (CID 58682905) is 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane.
What is the SMILES notation for 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane?
The canonical SMILES for 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane is CC(C)CCCC(C)CCOCCCOCCCOCCC(C)CCCC(C)C.
What is the InChIKey of 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane?
The InChIKey is PCCHGMKJJDOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3/c1-23(2)11-7-13-25(5)15-21-28-19-9-17-27-18-10-20-29-22-16-26(6)14-8-12-24(3)4/h23-26H,7-22H2,1-6H3.
What are the key properties of 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane?
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane has a molecular weight of 414.72 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane is sourced from PubChem (CID 58682905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).