2-ethylhexyl but-3-enoate;prop-2-enoic acid

C15H26O4 — CID 175944263

IUPAC2-ethylhexyl but-3-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C12H22O2.C3H4O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-3(4)5/h5,11H,2,4,6-10H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyBDXYKRWXCOZHBS-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.58
Rot. Bonds9

About 2-ethylhexyl but-3-enoate;prop-2-enoic acid

2-ethylhexyl but-3-enoate;prop-2-enoic acid (PubChem CID 175944263) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-ethylhexyl but-3-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl but-3-enoate;prop-2-enoic acid
PubChem CID175944263
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-ethylhexyl but-3-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C12H22O2.C3H4O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-3(4)5/h5,11H,2,4,6-10H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyBDXYKRWXCOZHBS-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
ethenyl benzoate;2-ethylhexyl but-3-enoate
CID 174645392
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 3-(prop-2-enoylamino)propanoate
CID 170269471
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl but-3-enoate;prop-2-enoic acid?
The IUPAC name of 2-ethylhexyl but-3-enoate;prop-2-enoic acid (CID 175944263) is 2-ethylhexyl but-3-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-ethylhexyl but-3-enoate;prop-2-enoic acid?
The canonical SMILES for 2-ethylhexyl but-3-enoate;prop-2-enoic acid is C=CC(=O)O.C=CCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl but-3-enoate;prop-2-enoic acid?
The InChIKey is BDXYKRWXCOZHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C3H4O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2;1-2-3(4)5/h5,11H,2,4,6-10H2,1,3H3;2H,1H2,(H,4,5).
What are the key properties of 2-ethylhexyl but-3-enoate;prop-2-enoic acid?
2-ethylhexyl but-3-enoate;prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl but-3-enoate;prop-2-enoic acid is sourced from PubChem (CID 175944263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).