hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate

C16H30O5 — CID 91698559

IUPAChexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)OC(C)C(C)CC
InChIInChI=1S/C16H30O5/c1-5-7-8-9-10-20-15(17)11-19-12-16(18)21-14(4)13(3)6-2/h13-14H,5-12H2,1-4H3
InChIKeyXYVZQKAFKWPGRR-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.10
Rot. Bonds12

About hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate

hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate (PubChem CID 91698559) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namehexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate
PubChem CID91698559
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namehexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)OC(C)C(C)CC
InChIInChI=1S/C16H30O5/c1-5-7-8-9-10-20-15(17)11-19-12-16(18)21-14(4)13(3)6-2/h13-14H,5-12H2,1-4H3
InChIKeyXYVZQKAFKWPGRR-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate?
The IUPAC name of hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate (CID 91698559) is hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate.
What is the SMILES notation for hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate?
The canonical SMILES for hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate is CCCCCCOC(=O)COCC(=O)OC(C)C(C)CC.
What is the InChIKey of hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate?
The InChIKey is XYVZQKAFKWPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-7-8-9-10-20-15(17)11-19-12-16(18)21-14(4)13(3)6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate?
hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate has a molecular weight of 302.41 g/mol, XLogP of 3.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(3-methylpentan-2-yloxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91698559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).