2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

C19H36O3 — CID 87793858

IUPAC2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC(CC)CCCC)C(O)C(CC)CCCC
InChIInChI=1S/C19H36O3/c1-6-10-12-16(8-3)14-22-19(21)15(5)18(20)17(9-4)13-11-7-2/h16-18,20H,5-14H2,1-4H3
InChIKeyWAOMLJLPSFAILK-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.88
Rot. Bonds13

About 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate

2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (PubChem CID 87793858) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
PubChem CID87793858
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate
SMILESC=C(C(=O)OCC(CC)CCCC)C(O)C(CC)CCCC
InChIInChI=1S/C19H36O3/c1-6-10-12-16(8-3)14-22-19(21)15(5)18(20)17(9-4)13-11-7-2/h16-18,20H,5-14H2,1-4H3
InChIKeyWAOMLJLPSFAILK-UHFFFAOYSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The IUPAC name of 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate (CID 87793858) is 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate.
What is the SMILES notation for 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The canonical SMILES for 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is C=C(C(=O)OCC(CC)CCCC)C(O)C(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
The InChIKey is WAOMLJLPSFAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-6-10-12-16(8-3)14-22-19(21)15(5)18(20)17(9-4)13-11-7-2/h16-18,20H,5-14H2,1-4H3.
What are the key properties of 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate?
2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate has a molecular weight of 312.49 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-ethyl-3-hydroxy-2-methylideneoctanoate is sourced from PubChem (CID 87793858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).