(Z)-oct-2-enedioic acid

C8H12O4 — CID 5354607

IUPAC(Z)-oct-2-enedioic acid
SMILESO=C(O)/C=C\CCCCC(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-
InChIKeyBNTPVRGYUHJFHN-HYXAFXHYSA-N
MW172.18 g/mol
LogP1.27
Rot. Bonds6

About (Z)-oct-2-enedioic acid

(Z)-oct-2-enedioic acid (PubChem CID 5354607) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-oct-2-enedioic acid.

Molecular Properties

Compound Name(Z)-oct-2-enedioic acid
PubChem CID5354607
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-oct-2-enedioic acid
SMILESO=C(O)/C=C\CCCCC(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-
InChIKeyBNTPVRGYUHJFHN-HYXAFXHYSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-oct-2-enedioic acid?
The IUPAC name of (Z)-oct-2-enedioic acid (CID 5354607) is (Z)-oct-2-enedioic acid.
What is the SMILES notation for (Z)-oct-2-enedioic acid?
The canonical SMILES for (Z)-oct-2-enedioic acid is O=C(O)/C=C\CCCCC(=O)O.
What is the InChIKey of (Z)-oct-2-enedioic acid?
The InChIKey is BNTPVRGYUHJFHN-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3-.
What are the key properties of (Z)-oct-2-enedioic acid?
(Z)-oct-2-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-oct-2-enedioic acid is sourced from PubChem (CID 5354607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).