2-ethylhexyl 5-methylhex-5-enoate

C15H28O2 — CID 19864976

IUPAC2-ethylhexyl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C15H28O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyIIXFXWPDCGOTEV-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds10

About 2-ethylhexyl 5-methylhex-5-enoate

2-ethylhexyl 5-methylhex-5-enoate (PubChem CID 19864976) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-ethylhexyl 5-methylhex-5-enoate.

Molecular Properties

Compound Name2-ethylhexyl 5-methylhex-5-enoate
PubChem CID19864976
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-ethylhexyl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C15H28O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyIIXFXWPDCGOTEV-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-methylhex-5-enoate?
The IUPAC name of 2-ethylhexyl 5-methylhex-5-enoate (CID 19864976) is 2-ethylhexyl 5-methylhex-5-enoate.
What is the SMILES notation for 2-ethylhexyl 5-methylhex-5-enoate?
The canonical SMILES for 2-ethylhexyl 5-methylhex-5-enoate is C=C(C)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 5-methylhex-5-enoate?
The InChIKey is IIXFXWPDCGOTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-7-10-14(6-2)12-17-15(16)11-8-9-13(3)4/h14H,3,5-12H2,1-2,4H3.
What are the key properties of 2-ethylhexyl 5-methylhex-5-enoate?
2-ethylhexyl 5-methylhex-5-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-methylhex-5-enoate is sourced from PubChem (CID 19864976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).