2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate

C42H82O6 — CID 121494094

IUPAC2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O6/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(43)47-37-35-45-33-34-46-36-38-48-42(44)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-40H,5-38H2,1-4H3
InChIKeyALVGIJJKUWXGCF-UHFFFAOYSA-N
MW683.11 g/mol
LogP12.34
Rot. Bonds39

About 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate

2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate (PubChem CID 121494094) has the molecular formula C42H82O6 and a molecular weight of 683.11 g/mol. Its IUPAC name is 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate.

Molecular Properties

Compound Name2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate
PubChem CID121494094
Molecular FormulaC42H82O6
Molecular Weight683.11 g/mol
Exact Mass682.61
IUPAC Name2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O6/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(43)47-37-35-45-33-34-46-36-38-48-42(44)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-40H,5-38H2,1-4H3
InChIKeyALVGIJJKUWXGCF-UHFFFAOYSA-N
XLogP12.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 512.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate?
The IUPAC name of 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate (CID 121494094) is 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate.
What is the SMILES notation for 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate?
The canonical SMILES for 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate?
The InChIKey is ALVGIJJKUWXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O6/c1-39(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(43)47-37-35-45-33-34-46-36-38-48-42(44)32-28-24-20-16-12-8-6-10-14-18-22-26-30-40(3)4/h39-40H,5-38H2,1-4H3.
What are the key properties of 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate?
2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate has a molecular weight of 683.11 g/mol, XLogP of 12.34, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(16-methylheptadecanoyloxy)ethoxy]ethoxy]ethyl 16-methylheptadecanoate is sourced from PubChem (CID 121494094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).