dioxane;2-methylhept-6-enoic acid

C12H22O4 — CID 174547200

IUPACdioxane;2-methylhept-6-enoic acid
SMILESC1CCOOC1.C=CCCCC(C)C(=O)O
InChIInChI=1S/C8H14O2.C4H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-4-6-5-3-1/h3,7H,1,4-6H2,2H3,(H,9,10);1-4H2
InChIKeyNOQRUIMJQLNGBO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.79
Rot. Bonds5

About dioxane;2-methylhept-6-enoic acid

dioxane;2-methylhept-6-enoic acid (PubChem CID 174547200) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dioxane;2-methylhept-6-enoic acid.

Molecular Properties

Compound Namedioxane;2-methylhept-6-enoic acid
PubChem CID174547200
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedioxane;2-methylhept-6-enoic acid
SMILESC1CCOOC1.C=CCCCC(C)C(=O)O
InChIInChI=1S/C8H14O2.C4H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-4-6-5-3-1/h3,7H,1,4-6H2,2H3,(H,9,10);1-4H2
InChIKeyNOQRUIMJQLNGBO-UHFFFAOYSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxane;2-methylhept-6-enoic acid?
The IUPAC name of dioxane;2-methylhept-6-enoic acid (CID 174547200) is dioxane;2-methylhept-6-enoic acid.
What is the SMILES notation for dioxane;2-methylhept-6-enoic acid?
The canonical SMILES for dioxane;2-methylhept-6-enoic acid is C1CCOOC1.C=CCCCC(C)C(=O)O.
What is the InChIKey of dioxane;2-methylhept-6-enoic acid?
The InChIKey is NOQRUIMJQLNGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-4-6-5-3-1/h3,7H,1,4-6H2,2H3,(H,9,10);1-4H2.
What are the key properties of dioxane;2-methylhept-6-enoic acid?
dioxane;2-methylhept-6-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;2-methylhept-6-enoic acid is sourced from PubChem (CID 174547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).