(Z)-2-ethylhex-2-enedioic acid

C8H12O4 — CID 138393118

IUPAC(Z)-2-ethylhex-2-enedioic acid
SMILESCC/C(=C/CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h4H,2-3,5H2,1H3,(H,9,10)(H,11,12)/b6-4-
InChIKeyXWLZJYOPKWHRDC-XQRVVYSFSA-N
MW172.18 g/mol
LogP1.27
Rot. Bonds5

About (Z)-2-ethylhex-2-enedioic acid

(Z)-2-ethylhex-2-enedioic acid (PubChem CID 138393118) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-2-ethylhex-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-ethylhex-2-enedioic acid
PubChem CID138393118
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-2-ethylhex-2-enedioic acid
SMILESCC/C(=C/CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h4H,2-3,5H2,1H3,(H,9,10)(H,11,12)/b6-4-
InChIKeyXWLZJYOPKWHRDC-XQRVVYSFSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.27
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

3-Methylglutaconic acid
CID 1551553
2-Methyl-2-pentenoic acid
CID 5365909
2-Methyl-2-pentenoic acid, (2Z)-
CID 6436344
2-Methylpent-2-en-1-oic acid
CID 18458
2-propyl-2-pentenoic acid, (E)-
CID 6437068
2-Isopropylmaleic acid
CID 5280533
(E)-hex-2-enedioic acid
CID 10877230
(2E)-2-propylpenta-2,4-dienoic acid
CID 6441809
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
2-Hexenoic acid, 2-methyl-
CID 5282650
(E)-2,6-Dimethyl-2,5-heptadienoic acid
CID 15885837
2-Propyl-2-pentenoic acid
CID 104893

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethylhex-2-enedioic acid?
The IUPAC name of (Z)-2-ethylhex-2-enedioic acid (CID 138393118) is (Z)-2-ethylhex-2-enedioic acid.
What is the SMILES notation for (Z)-2-ethylhex-2-enedioic acid?
The canonical SMILES for (Z)-2-ethylhex-2-enedioic acid is CC/C(=C/CCC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-ethylhex-2-enedioic acid?
The InChIKey is XWLZJYOPKWHRDC-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h4H,2-3,5H2,1H3,(H,9,10)(H,11,12)/b6-4-.
What are the key properties of (Z)-2-ethylhex-2-enedioic acid?
(Z)-2-ethylhex-2-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethylhex-2-enedioic acid is sourced from PubChem (CID 138393118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).