2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid

C16H28O4 — CID 134325468

IUPAC2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCC(CC)CCCC.C=CC(=O)O
InChIInChI=1S/C13H24O2.C3H4O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-2-3(4)5/h12H,4-10H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyKSPUJPNFMOEYQM-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.97
Rot. Bonds9

About 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid

2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid (PubChem CID 134325468) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
PubChem CID134325468
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(CC)C(=O)OCC(CC)CCCC.C=CC(=O)O
InChIInChI=1S/C13H24O2.C3H4O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-2-3(4)5/h12H,4-10H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyKSPUJPNFMOEYQM-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.97
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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Related Compounds

2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
CID 88764212
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
2-ethylhexyl 2-methylprop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 175496622
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid?
The IUPAC name of 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid (CID 134325468) is 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid.
What is the SMILES notation for 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid?
The canonical SMILES for 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid is C=C(CC)C(=O)OCC(CC)CCCC.C=CC(=O)O.
What is the InChIKey of 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid?
The InChIKey is KSPUJPNFMOEYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C3H4O2/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-2-3(4)5/h12H,4-10H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid?
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid is sourced from PubChem (CID 134325468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).