3,4-dimethylidenenonanedioic acid

C11H16O4 — CID 122517586

IUPAC3,4-dimethylidenenonanedioic acid
SMILESC=C(CCCCC(=O)O)C(=C)CC(=O)O
InChIInChI=1S/C11H16O4/c1-8(9(2)7-11(14)15)5-3-4-6-10(12)13/h1-7H2,(H,12,13)(H,14,15)
InChIKeyDHNSTMIMQCKEPC-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.22
Rot. Bonds8

About 3,4-dimethylidenenonanedioic acid

3,4-dimethylidenenonanedioic acid (PubChem CID 122517586) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3,4-dimethylidenenonanedioic acid.

Molecular Properties

Compound Name3,4-dimethylidenenonanedioic acid
PubChem CID122517586
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3,4-dimethylidenenonanedioic acid
SMILESC=C(CCCCC(=O)O)C(=C)CC(=O)O
InChIInChI=1S/C11H16O4/c1-8(9(2)7-11(14)15)5-3-4-6-10(12)13/h1-7H2,(H,12,13)(H,14,15)
InChIKeyDHNSTMIMQCKEPC-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylidenenonanedioic acid?
The IUPAC name of 3,4-dimethylidenenonanedioic acid (CID 122517586) is 3,4-dimethylidenenonanedioic acid.
What is the SMILES notation for 3,4-dimethylidenenonanedioic acid?
The canonical SMILES for 3,4-dimethylidenenonanedioic acid is C=C(CCCCC(=O)O)C(=C)CC(=O)O.
What is the InChIKey of 3,4-dimethylidenenonanedioic acid?
The InChIKey is DHNSTMIMQCKEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(9(2)7-11(14)15)5-3-4-6-10(12)13/h1-7H2,(H,12,13)(H,14,15).
What are the key properties of 3,4-dimethylidenenonanedioic acid?
3,4-dimethylidenenonanedioic acid has a molecular weight of 212.24 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylidenenonanedioic acid is sourced from PubChem (CID 122517586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).