2,2-diethylhex-3-enedioic acid

C10H16O4 — CID 54202493

IUPAC2,2-diethylhex-3-enedioic acid
SMILESCCC(C=CCC(=O)O)(CC)C(=O)O
InChIInChI=1S/C10H16O4/c1-3-10(4-2,9(13)14)7-5-6-8(11)12/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPQFVMTUTRWHFOT-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds6

About 2,2-diethylhex-3-enedioic acid

2,2-diethylhex-3-enedioic acid (PubChem CID 54202493) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2,2-diethylhex-3-enedioic acid.

Molecular Properties

Compound Name2,2-diethylhex-3-enedioic acid
PubChem CID54202493
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2,2-diethylhex-3-enedioic acid
SMILESCCC(C=CCC(=O)O)(CC)C(=O)O
InChIInChI=1S/C10H16O4/c1-3-10(4-2,9(13)14)7-5-6-8(11)12/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPQFVMTUTRWHFOT-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-sulfanylbut-3-enoic acid
CID 87827662
2-amino-2-ethylbutanoic acid;but-3-enoic acid
CID 87783840
2-ethyl-2-[(Z)-prop-1-enyl]hexanoic acid
CID 146451111
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123
(Z)-5-oxohex-3-enoic acid
CID 14088633
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
(E,5R)-5-methylhept-3-enoic acid
CID 11636814
docosa-3,6,9,12,15,18-hexaenoic acid
CID 57358010
(E)-7,7-dimethyloct-3-enoic acid
CID 155169121
(Z)-4-methylhex-3-enoic acid
CID 14197236
(E)-4-methylhex-3-enoic acid
CID 14197237

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhex-3-enedioic acid?
The IUPAC name of 2,2-diethylhex-3-enedioic acid (CID 54202493) is 2,2-diethylhex-3-enedioic acid.
What is the SMILES notation for 2,2-diethylhex-3-enedioic acid?
The canonical SMILES for 2,2-diethylhex-3-enedioic acid is CCC(C=CCC(=O)O)(CC)C(=O)O.
What is the InChIKey of 2,2-diethylhex-3-enedioic acid?
The InChIKey is PQFVMTUTRWHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-10(4-2,9(13)14)7-5-6-8(11)12/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,2-diethylhex-3-enedioic acid?
2,2-diethylhex-3-enedioic acid has a molecular weight of 200.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhex-3-enedioic acid is sourced from PubChem (CID 54202493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).