(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid

C20H36O4 — CID 6436451

IUPAC(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid
SMILESCCCCC/C=C/CCCCCC(CC(=O)OCC(C)C)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18(20(22)23)15-19(21)24-16-17(2)3/h8-9,17-18H,4-7,10-16H2,1-3H3,(H,22,23)/b9-8+
InChIKeyCTQNIJLFRBJWKZ-CMDGGOBGSA-N
MW340.50 g/mol
LogP5.36
Rot. Bonds15

About (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid

(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid (PubChem CID 6436451) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid
PubChem CID6436451
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid
SMILESCCCCC/C=C/CCCCCC(CC(=O)OCC(C)C)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18(20(22)23)15-19(21)24-16-17(2)3/h8-9,17-18H,4-7,10-16H2,1-3H3,(H,22,23)/b9-8+
InChIKeyCTQNIJLFRBJWKZ-CMDGGOBGSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid?
The IUPAC name of (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid (CID 6436451) is (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid.
What is the SMILES notation for (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid?
The canonical SMILES for (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid is CCCCC/C=C/CCCCCC(CC(=O)OCC(C)C)C(=O)O.
What is the InChIKey of (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid?
The InChIKey is CTQNIJLFRBJWKZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18(20(22)23)15-19(21)24-16-17(2)3/h8-9,17-18H,4-7,10-16H2,1-3H3,(H,22,23)/b9-8+.
What are the key properties of (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid?
(E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2-methylpropoxy)-2-oxoethyl]tetradec-8-enoic acid is sourced from PubChem (CID 6436451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).