(E)-2,5-dimethylhex-3-enedioic acid

C8H12O4 — CID 22630170

IUPAC(E)-2,5-dimethylhex-3-enedioic acid
SMILESCC(/C=C/C(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyCXLZPPFQYKMLJV-ONEGZZNKSA-N
MW172.18 g/mol
LogP0.98
Rot. Bonds4

About (E)-2,5-dimethylhex-3-enedioic acid

(E)-2,5-dimethylhex-3-enedioic acid (PubChem CID 22630170) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-2,5-dimethylhex-3-enedioic acid.

Molecular Properties

Compound Name(E)-2,5-dimethylhex-3-enedioic acid
PubChem CID22630170
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-2,5-dimethylhex-3-enedioic acid
SMILESCC(/C=C/C(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)/b4-3+
InChIKeyCXLZPPFQYKMLJV-ONEGZZNKSA-N
XLogP0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.98
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

2,5-dimethylhex-3-enoic acid
CID 86132699
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
4-amino-2-methylbut-3-enoic acid
CID 54452883
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
2,4-dimethylpent-3-enoic acid;hydrochloride
CID 175476530
(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
CID 131871839
2-methylpropanoic acid
CID 173073412
tris(2-aminopropanoic acid);cobalt
CID 50909705
(E)-5-hydroxy-2-propan-2-ylhex-3-enoic acid
CID 126596503
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
CID 88686843

Frequently Asked Questions

What is the IUPAC name of (E)-2,5-dimethylhex-3-enedioic acid?
The IUPAC name of (E)-2,5-dimethylhex-3-enedioic acid (CID 22630170) is (E)-2,5-dimethylhex-3-enedioic acid.
What is the SMILES notation for (E)-2,5-dimethylhex-3-enedioic acid?
The canonical SMILES for (E)-2,5-dimethylhex-3-enedioic acid is CC(/C=C/C(C)C(=O)O)C(=O)O.
What is the InChIKey of (E)-2,5-dimethylhex-3-enedioic acid?
The InChIKey is CXLZPPFQYKMLJV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)/b4-3+.
What are the key properties of (E)-2,5-dimethylhex-3-enedioic acid?
(E)-2,5-dimethylhex-3-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dimethylhex-3-enedioic acid is sourced from PubChem (CID 22630170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).