2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate

C16H26O4 — CID 142726253

IUPAC2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate
SMILESC=CC(=O)O/C(=C/CC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H26O4/c1-5-9-11-13(7-3)12-19-16(18)14(10-6-2)20-15(17)8-4/h8,10,13H,4-7,9,11-12H2,1-3H3/b14-10+
InChIKeyRXHIZYXOAWNNLS-GXDHUFHOSA-N
MW282.38 g/mol
LogP3.77
Rot. Bonds10

About 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate

2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate (PubChem CID 142726253) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate
PubChem CID142726253
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate
SMILESC=CC(=O)O/C(=C/CC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C16H26O4/c1-5-9-11-13(7-3)12-19-16(18)14(10-6-2)20-15(17)8-4/h8,10,13H,4-7,9,11-12H2,1-3H3/b14-10+
InChIKeyRXHIZYXOAWNNLS-GXDHUFHOSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 134967423
Propyl 3-cyclohexyl-2-prop-2-enoyloxyprop-2-enoate
CID 57194971
[(3S)-3,7-dimethyloct-6-enyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
CID 59274595
4-O-(2-cyclopentyloxy-2-oxoethyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
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4-O-[2-(2-ethylhexoxy)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
CID 88002771
1-O-(2-ethylhexyl) 4-O-(2-methoxy-2-oxoethyl) (E)-but-2-enedioate
CID 88002798
1-O-(2-ethylhexyl) 4-O-[2-(3-methoxypropoxy)-2-oxoethyl] (E)-but-2-enedioate
CID 88003082
1-O-(4-ethoxybutyl) 4-O-[2-(2-ethylhexoxy)-2-oxoethyl] (E)-but-2-enedioate
CID 88004250
nonyl (Z)-2-acetyloxypent-2-enoate
CID 88605646
[(3S)-3,7-dimethyloct-6-enyl] (Z)-2-methoxy-3,4-dimethylpent-2-enoate
CID 89528269
methyl (3R,4S)-2-[(2R)-1-acetyloxypropan-2-yl]-3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 90352400
methyl (3R)-2-[(2R)-1-acetyloxypropan-2-yl]-3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 90352425

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate (CID 142726253) is 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate is C=CC(=O)O/C(=C/CC)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate?
The InChIKey is RXHIZYXOAWNNLS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-9-11-13(7-3)12-19-16(18)14(10-6-2)20-15(17)8-4/h8,10,13H,4-7,9,11-12H2,1-3H3/b14-10+.
What are the key properties of 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate?
2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-2-prop-2-enoyloxypent-2-enoate is sourced from PubChem (CID 142726253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).