2,2-dimethylbutyl prop-2-enoate;methanediol

C10H20O4 — CID 143956030

IUPAC2,2-dimethylbutyl prop-2-enoate;methanediol
SMILESC=CC(=O)OCC(C)(C)CC.OCO
InChIInChI=1S/C9H16O2.CH4O2/c1-5-8(10)11-7-9(3,4)6-2;2-1-3/h5H,1,6-7H2,2-4H3;2-3H,1H2
InChIKeyWUUYLFGTTJYXEJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.08
Rot. Bonds4

About 2,2-dimethylbutyl prop-2-enoate;methanediol

2,2-dimethylbutyl prop-2-enoate;methanediol (PubChem CID 143956030) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,2-dimethylbutyl prop-2-enoate;methanediol.

Molecular Properties

Compound Name2,2-dimethylbutyl prop-2-enoate;methanediol
PubChem CID143956030
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name2,2-dimethylbutyl prop-2-enoate;methanediol
SMILESC=CC(=O)OCC(C)(C)CC.OCO
InChIInChI=1S/C9H16O2.CH4O2/c1-5-8(10)11-7-9(3,4)6-2;2-1-3/h5H,1,6-7H2,2-4H3;2-3H,1H2
InChIKeyWUUYLFGTTJYXEJ-UHFFFAOYSA-N
XLogP1.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl prop-2-enoate;methanediol?
The IUPAC name of 2,2-dimethylbutyl prop-2-enoate;methanediol (CID 143956030) is 2,2-dimethylbutyl prop-2-enoate;methanediol.
What is the SMILES notation for 2,2-dimethylbutyl prop-2-enoate;methanediol?
The canonical SMILES for 2,2-dimethylbutyl prop-2-enoate;methanediol is C=CC(=O)OCC(C)(C)CC.OCO.
What is the InChIKey of 2,2-dimethylbutyl prop-2-enoate;methanediol?
The InChIKey is WUUYLFGTTJYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.CH4O2/c1-5-8(10)11-7-9(3,4)6-2;2-1-3/h5H,1,6-7H2,2-4H3;2-3H,1H2.
What are the key properties of 2,2-dimethylbutyl prop-2-enoate;methanediol?
2,2-dimethylbutyl prop-2-enoate;methanediol has a molecular weight of 204.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl prop-2-enoate;methanediol is sourced from PubChem (CID 143956030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).