4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid

C12H24O4 — CID 174827470

IUPAC4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid
SMILESCC(C)(C)CC(O)CO.CC=C(C)C(=O)O
InChIInChI=1S/C7H16O2.C5H8O2/c1-7(2,3)4-6(9)5-8;1-3-4(2)5(6)7/h6,8-9H,4-5H2,1-3H3;3H,1-2H3,(H,6,7)
InChIKeyMCTOUKILFNOPTG-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.81
Rot. Bonds3

About 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid

4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid (PubChem CID 174827470) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid
PubChem CID174827470
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid
SMILESCC(C)(C)CC(O)CO.CC=C(C)C(=O)O
InChIInChI=1S/C7H16O2.C5H8O2/c1-7(2,3)4-6(9)5-8;1-3-4(2)5(6)7/h6,8-9H,4-5H2,1-3H3;3H,1-2H3,(H,6,7)
InChIKeyMCTOUKILFNOPTG-UHFFFAOYSA-N
XLogP1.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
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-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid?
The IUPAC name of 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid (CID 174827470) is 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid.
What is the SMILES notation for 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid?
The canonical SMILES for 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid is CC(C)(C)CC(O)CO.CC=C(C)C(=O)O.
What is the InChIKey of 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid?
The InChIKey is MCTOUKILFNOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C5H8O2/c1-7(2,3)4-6(9)5-8;1-3-4(2)5(6)7/h6,8-9H,4-5H2,1-3H3;3H,1-2H3,(H,6,7).
What are the key properties of 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid?
4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentane-1,2-diol;2-methylbut-2-enoic acid is sourced from PubChem (CID 174827470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).