acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol

C12H22O5 — CID 71387916

IUPACacetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol
SMILESCC(=CCO)C1OCC(C)(C)CO1.CC(=O)O
InChIInChI=1S/C10H18O3.C2H4O2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9;1-2(3)4/h4,9,11H,5-7H2,1-3H3;1H3,(H,3,4)
InChIKeyZOVZGFGRIYWZKA-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.41
Rot. Bonds2

About acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol

acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol (PubChem CID 71387916) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Nameacetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol
PubChem CID71387916
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameacetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol
SMILESCC(=CCO)C1OCC(C)(C)CO1.CC(=O)O
InChIInChI=1S/C10H18O3.C2H4O2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9;1-2(3)4/h4,9,11H,5-7H2,1-3H3;1H3,(H,3,4)
InChIKeyZOVZGFGRIYWZKA-UHFFFAOYSA-N
XLogP1.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol?
The IUPAC name of acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol (CID 71387916) is acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol.
What is the SMILES notation for acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol?
The canonical SMILES for acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol is CC(=CCO)C1OCC(C)(C)CO1.CC(=O)O.
What is the InChIKey of acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol?
The InChIKey is ZOVZGFGRIYWZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C2H4O2/c1-8(4-5-11)9-12-6-10(2,3)7-13-9;1-2(3)4/h4,9,11H,5-7H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol?
acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol has a molecular weight of 246.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol is sourced from PubChem (CID 71387916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).