6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate

C24H48O6 — CID 175479097

IUPAC6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate
SMILESCC(C)CCCCCOC(=O)C(CCCCCC(C)C)OCCOCCOCCO
InChIInChI=1S/C24H48O6/c1-21(2)11-7-5-9-13-23(29-20-19-28-18-17-27-16-14-25)24(26)30-15-10-6-8-12-22(3)4/h21-23,25H,5-20H2,1-4H3
InChIKeyXPTUBYIUCCOGMP-UHFFFAOYSA-N
MW432.64 g/mol
LogP4.76
Rot. Bonds22

About 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate

6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate (PubChem CID 175479097) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate.

Molecular Properties

Compound Name6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate
PubChem CID175479097
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate
SMILESCC(C)CCCCCOC(=O)C(CCCCCC(C)C)OCCOCCOCCO
InChIInChI=1S/C24H48O6/c1-21(2)11-7-5-9-13-23(29-20-19-28-18-17-27-16-14-25)24(26)30-15-10-6-8-12-22(3)4/h21-23,25H,5-20H2,1-4H3
InChIKeyXPTUBYIUCCOGMP-UHFFFAOYSA-N
XLogP4.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-3-(16-methylheptadecoxy)butanoic acid
CID 54531083
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
2-[2-[2-[2-[2-(9-methyldecan-4-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 142651386
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
6-methylheptyl 2-hydroxyacetate
CID 139509874

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate?
The IUPAC name of 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate (CID 175479097) is 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate.
What is the SMILES notation for 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate?
The canonical SMILES for 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate is CC(C)CCCCCOC(=O)C(CCCCCC(C)C)OCCOCCOCCO.
What is the InChIKey of 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate?
The InChIKey is XPTUBYIUCCOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O6/c1-21(2)11-7-5-9-13-23(29-20-19-28-18-17-27-16-14-25)24(26)30-15-10-6-8-12-22(3)4/h21-23,25H,5-20H2,1-4H3.
What are the key properties of 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate?
6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate has a molecular weight of 432.64 g/mol, XLogP of 4.76, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-8-methylnonanoate is sourced from PubChem (CID 175479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).