2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate

C22H42O6 — CID 141056021

IUPAC2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCCOCCOCCOC(=O)CCCCC(C)C
InChIInChI=1S/C22H42O6/c1-19(2)9-5-7-11-21(23)27-17-15-25-13-14-26-16-18-28-22(24)12-8-6-10-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyMUGSTXRSLGJVOB-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.54
Rot. Bonds19

About 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate

2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate (PubChem CID 141056021) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate.

Molecular Properties

Compound Name2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
PubChem CID141056021
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCCOCCOCCOC(=O)CCCCC(C)C
InChIInChI=1S/C22H42O6/c1-19(2)9-5-7-11-21(23)27-17-15-25-13-14-26-16-18-28-22(24)12-8-6-10-20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyMUGSTXRSLGJVOB-UHFFFAOYSA-N
XLogP4.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
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-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
2-acetyloxyethyl 6-methylheptanoate
CID 175452078
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate?
The IUPAC name of 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate (CID 141056021) is 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate.
What is the SMILES notation for 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate?
The canonical SMILES for 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate is CC(C)CCCCC(=O)OCCOCCOCCOC(=O)CCCCC(C)C.
What is the InChIKey of 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate?
The InChIKey is MUGSTXRSLGJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-19(2)9-5-7-11-21(23)27-17-15-25-13-14-26-16-18-28-22(24)12-8-6-10-20(3)4/h19-20H,5-18H2,1-4H3.
What are the key properties of 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate?
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate has a molecular weight of 402.57 g/mol, XLogP of 4.54, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate is sourced from PubChem (CID 141056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).