2,2-diethyl-3-prop-2-enoyloxybutanedioic acid

C11H16O6 — CID 175186733

IUPAC2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
SMILESC=CC(=O)OC(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-7(12)17-8(9(13)14)11(5-2,6-3)10(15)16/h4,8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyLUZWKLUUOOZHEO-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.06
Rot. Bonds7

About 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid

2,2-diethyl-3-prop-2-enoyloxybutanedioic acid (PubChem CID 175186733) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid.

Molecular Properties

Compound Name2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
PubChem CID175186733
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
SMILESC=CC(=O)OC(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C11H16O6/c1-4-7(12)17-8(9(13)14)11(5-2,6-3)10(15)16/h4,8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyLUZWKLUUOOZHEO-UHFFFAOYSA-N
XLogP1.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-methyl-3-prop-2-enoyloxybutanedioic acid
CID 174502255
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
CID 175020682
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630
CID 172734708
CID 172734708
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
CID 87111379
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid?
The IUPAC name of 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid (CID 175186733) is 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid.
What is the SMILES notation for 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid?
The canonical SMILES for 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid is C=CC(=O)OC(C(=O)O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid?
The InChIKey is LUZWKLUUOOZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-7(12)17-8(9(13)14)11(5-2,6-3)10(15)16/h4,8H,1,5-6H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid?
2,2-diethyl-3-prop-2-enoyloxybutanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-prop-2-enoyloxybutanedioic acid is sourced from PubChem (CID 175186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).