2-ethyl-3-hexan-2-ylbut-2-enedioic acid

C12H20O4 — CID 173294342

IUPAC2-ethyl-3-hexan-2-ylbut-2-enedioic acid
SMILESCCCCC(C)C(C(=O)O)=C(CC)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-6-7-8(3)10(12(15)16)9(5-2)11(13)14/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQCFRYRUTLQQEFH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.69
Rot. Bonds7

About 2-ethyl-3-hexan-2-ylbut-2-enedioic acid

2-ethyl-3-hexan-2-ylbut-2-enedioic acid (PubChem CID 173294342) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-ethyl-3-hexan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name2-ethyl-3-hexan-2-ylbut-2-enedioic acid
PubChem CID173294342
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-ethyl-3-hexan-2-ylbut-2-enedioic acid
SMILESCCCCC(C)C(C(=O)O)=C(CC)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-6-7-8(3)10(12(15)16)9(5-2)11(13)14/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyQCFRYRUTLQQEFH-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
(2R)-2-methylhexanoate
CID 6999857
calcium;hydride;2-methylhexanoic acid
CID 173227921
copper bis(2-methylhexanoate)
CID 19768945
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
2-methylhexanamide
CID 2828737
heptane;2-methylheptadecanoic acid
CID 175511035
bis(hexan-2-amine);oxalic acid
CID 175216358
ethyl 2-methylhexanoate
CID 12714009
bis(2-methylhexanethioate);nickel(2+)
CID 21499168
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
methanol;2-methylheptanoic acid
CID 174821979

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hexan-2-ylbut-2-enedioic acid?
The IUPAC name of 2-ethyl-3-hexan-2-ylbut-2-enedioic acid (CID 173294342) is 2-ethyl-3-hexan-2-ylbut-2-enedioic acid.
What is the SMILES notation for 2-ethyl-3-hexan-2-ylbut-2-enedioic acid?
The canonical SMILES for 2-ethyl-3-hexan-2-ylbut-2-enedioic acid is CCCCC(C)C(C(=O)O)=C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-hexan-2-ylbut-2-enedioic acid?
The InChIKey is QCFRYRUTLQQEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-7-8(3)10(12(15)16)9(5-2)11(13)14/h8H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-3-hexan-2-ylbut-2-enedioic acid?
2-ethyl-3-hexan-2-ylbut-2-enedioic acid has a molecular weight of 228.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hexan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 173294342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).