2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate

C16H24O5-2 — CID 22289341

IUPAC2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(C)=O)(CC(CC)CCCC)C(=O)[O-]
InChIInChI=1S/C16H26O5/c1-5-7-8-13(6-2)10-16(15(20)21,9-11(3)17)12(4)14(18)19/h13H,4-10H2,1-3H3,(H,18,19)(H,20,21)/p-2
InChIKeyDLOFJLWVUZYXGI-UHFFFAOYSA-L
MW296.36 g/mol
LogP0.61
Rot. Bonds11

About 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate

2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate (PubChem CID 22289341) has the molecular formula C16H24O5-2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
PubChem CID22289341
Molecular FormulaC16H24O5-2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
SMILESC=C(C(=O)[O-])C(CC(C)=O)(CC(CC)CCCC)C(=O)[O-]
InChIInChI=1S/C16H26O5/c1-5-7-8-13(6-2)10-16(15(20)21,9-11(3)17)12(4)14(18)19/h13H,4-10H2,1-3H3,(H,18,19)(H,20,21)/p-2
InChIKeyDLOFJLWVUZYXGI-UHFFFAOYSA-L
XLogP0.61
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289581
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
CID 22289416
disodium;2,2-bis(2-ethylhexyl)decanedioate
CID 129218641
zinc bis(3-ethylheptanoate)
CID 159696376
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289309
2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559
tris[[4-ethyl-2,2-bis(2-ethylhexyl)octanoyl]oxy]stannyl 4-ethyl-2,2-bis(2-ethylhexyl)octanoate
CID 141476577
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
CID 22289221
disilver;2,3-bis(2-ethylhexyl)-2-sulfobutanedioate
CID 87325770

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate?
The IUPAC name of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate (CID 22289341) is 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate?
The canonical SMILES for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate is C=C(C(=O)[O-])C(CC(C)=O)(CC(CC)CCCC)C(=O)[O-].
What is the InChIKey of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate?
The InChIKey is DLOFJLWVUZYXGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H26O5/c1-5-7-8-13(6-2)10-16(15(20)21,9-11(3)17)12(4)14(18)19/h13H,4-10H2,1-3H3,(H,18,19)(H,20,21)/p-2.
What are the key properties of 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate?
2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate has a molecular weight of 296.36 g/mol, XLogP of 0.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 22289341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).