3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid

C14H24O4 — CID 89109822

IUPAC3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid
SMILESCC(C)=CC(C)(C(=O)OCCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-10(2)9-14(6,13(3,4)5)12(17)18-8-7-11(15)16/h9H,7-8H2,1-6H3,(H,15,16)
InChIKeyRMPBLBDRNOKHJX-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.02
Rot. Bonds5

About 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid

3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid (PubChem CID 89109822) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid
PubChem CID89109822
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid
SMILESCC(C)=CC(C)(C(=O)OCCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-10(2)9-14(6,13(3,4)5)12(17)18-8-7-11(15)16/h9H,7-8H2,1-6H3,(H,15,16)
InChIKeyRMPBLBDRNOKHJX-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid?
The IUPAC name of 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid (CID 89109822) is 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid?
The canonical SMILES for 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid is CC(C)=CC(C)(C(=O)OCCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid?
The InChIKey is RMPBLBDRNOKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)9-14(6,13(3,4)5)12(17)18-8-7-11(15)16/h9H,7-8H2,1-6H3,(H,15,16).
What are the key properties of 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid?
3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid is sourced from PubChem (CID 89109822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).