4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid

C12H20O4 — CID 68607656

IUPAC4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
SMILESCC(C)(C=CC(=O)O)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-12(2,7-6-10(13)14)9-16-11-5-3-4-8-15-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14)
InChIKeyOYBJIVKCOLUSAD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.20
Rot. Bonds5

About 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid

4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid (PubChem CID 68607656) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid.

Molecular Properties

Compound Name4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
PubChem CID68607656
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid
SMILESCC(C)(C=CC(=O)O)COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-12(2,7-6-10(13)14)9-16-11-5-3-4-8-15-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14)
InChIKeyOYBJIVKCOLUSAD-UHFFFAOYSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The IUPAC name of 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid (CID 68607656) is 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid.
What is the SMILES notation for 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The canonical SMILES for 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid is CC(C)(C=CC(=O)O)COC1CCCCO1.
What is the InChIKey of 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
The InChIKey is OYBJIVKCOLUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,7-6-10(13)14)9-16-11-5-3-4-8-15-11/h6-7,11H,3-5,8-9H2,1-2H3,(H,13,14).
What are the key properties of 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid?
4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enoic acid is sourced from PubChem (CID 68607656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).