oct-3-enedioic acid

C16H24O8 — CID 162155605

IUPACoct-3-enedioic acid
SMILESO=C(O)CC=CCCCC(=O)O.O=C(O)CC=CCCCC(=O)O
InChIInChI=1S/2C8H12O4/c2*9-7(10)5-3-1-2-4-6-8(11)12/h2*1,3H,2,4-6H2,(H,9,10)(H,11,12)
InChIKeyZLUAJSUFTFKKFT-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.54
Rot. Bonds12

About oct-3-enedioic acid

oct-3-enedioic acid (PubChem CID 162155605) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is oct-3-enedioic acid.

Molecular Properties

Compound Nameoct-3-enedioic acid
PubChem CID162155605
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nameoct-3-enedioic acid
SMILESO=C(O)CC=CCCCC(=O)O.O=C(O)CC=CCCCC(=O)O
InChIInChI=1S/2C8H12O4/c2*9-7(10)5-3-1-2-4-6-8(11)12/h2*1,3H,2,4-6H2,(H,9,10)(H,11,12)
InChIKeyZLUAJSUFTFKKFT-UHFFFAOYSA-N
XLogP2.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadeca-3,6,9-trienedioic acid
CID 54105709
(Z)-dodec-5-enedioic acid
CID 86751837
8-hydroxyoct-5-enoic acid
CID 86081855
(3E)-hexadeca-3,14-dienoic acid
CID 175109549
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(Z)-hex-3-en-1-ol;oct-3-enoic acid;(Z)-oct-5-enoic acid
CID 175781756
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-7-iodohept-5-enoic acid
CID 88643089
tetradeca-5,8-dienedioic acid
CID 54091580
(E)-7-bromohept-5-enoic acid
CID 21298898

Frequently Asked Questions

What is the IUPAC name of oct-3-enedioic acid?
The IUPAC name of oct-3-enedioic acid (CID 162155605) is oct-3-enedioic acid.
What is the SMILES notation for oct-3-enedioic acid?
The canonical SMILES for oct-3-enedioic acid is O=C(O)CC=CCCCC(=O)O.O=C(O)CC=CCCCC(=O)O.
What is the InChIKey of oct-3-enedioic acid?
The InChIKey is ZLUAJSUFTFKKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12O4/c2*9-7(10)5-3-1-2-4-6-8(11)12/h2*1,3H,2,4-6H2,(H,9,10)(H,11,12).
What are the key properties of oct-3-enedioic acid?
oct-3-enedioic acid has a molecular weight of 344.36 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-enedioic acid is sourced from PubChem (CID 162155605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).