ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate

C14H26O4 — CID 14115333

IUPACethyl 2-methyl-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)C(C)CCCCOC1CCCCO1
InChIInChI=1S/C14H26O4/c1-3-16-14(15)12(2)8-4-6-10-17-13-9-5-7-11-18-13/h12-13H,3-11H2,1-2H3
InChIKeyXPFPTGXPHHLMTP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate

ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate (PubChem CID 14115333) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-6-(oxan-2-yloxy)hexanoate
PubChem CID14115333
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameethyl 2-methyl-6-(oxan-2-yloxy)hexanoate
SMILESCCOC(=O)C(C)CCCCOC1CCCCO1
InChIInChI=1S/C14H26O4/c1-3-16-14(15)12(2)8-4-6-10-17-13-9-5-7-11-18-13/h12-13H,3-11H2,1-2H3
InChIKeyXPFPTGXPHHLMTP-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate?
The IUPAC name of ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate (CID 14115333) is ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate?
The canonical SMILES for ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate is CCOC(=O)C(C)CCCCOC1CCCCO1.
What is the InChIKey of ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate?
The InChIKey is XPFPTGXPHHLMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-16-14(15)12(2)8-4-6-10-17-13-9-5-7-11-18-13/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate?
ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 14115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).