3-prop-1-en-2-ylhexanedioic acid

C9H14O4 — CID 71356674

IUPAC3-prop-1-en-2-ylhexanedioic acid
SMILESC=C(C)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyJUCWCJYNDRRZKR-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds6

About 3-prop-1-en-2-ylhexanedioic acid

3-prop-1-en-2-ylhexanedioic acid (PubChem CID 71356674) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-prop-1-en-2-ylhexanedioic acid.

Molecular Properties

Compound Name3-prop-1-en-2-ylhexanedioic acid
PubChem CID71356674
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-prop-1-en-2-ylhexanedioic acid
SMILESC=C(C)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyJUCWCJYNDRRZKR-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-ylhexanedioic acid?
The IUPAC name of 3-prop-1-en-2-ylhexanedioic acid (CID 71356674) is 3-prop-1-en-2-ylhexanedioic acid.
What is the SMILES notation for 3-prop-1-en-2-ylhexanedioic acid?
The canonical SMILES for 3-prop-1-en-2-ylhexanedioic acid is C=C(C)C(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-prop-1-en-2-ylhexanedioic acid?
The InChIKey is JUCWCJYNDRRZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h7H,1,3-5H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 3-prop-1-en-2-ylhexanedioic acid?
3-prop-1-en-2-ylhexanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-ylhexanedioic acid is sourced from PubChem (CID 71356674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).