3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid

C15H24O6 — CID 141222870

IUPAC3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid
SMILESC=CC(=O)OC(CCC)(C(=O)O)C(C)CCCCC(=O)O
InChIInChI=1S/C15H24O6/c1-4-10-15(14(19)20,21-13(18)5-2)11(3)8-6-7-9-12(16)17/h5,11H,2,4,6-10H2,1,3H3,(H,16,17)(H,19,20)
InChIKeyJMNLGNJIHGONAF-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.62
Rot. Bonds11

About 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid

3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid (PubChem CID 141222870) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid.

Molecular Properties

Compound Name3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid
PubChem CID141222870
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid
SMILESC=CC(=O)OC(CCC)(C(=O)O)C(C)CCCCC(=O)O
InChIInChI=1S/C15H24O6/c1-4-10-15(14(19)20,21-13(18)5-2)11(3)8-6-7-9-12(16)17/h5,11H,2,4,6-10H2,1,3H3,(H,16,17)(H,19,20)
InChIKeyJMNLGNJIHGONAF-UHFFFAOYSA-N
XLogP2.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid?
The IUPAC name of 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid (CID 141222870) is 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid.
What is the SMILES notation for 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid?
The canonical SMILES for 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid is C=CC(=O)OC(CCC)(C(=O)O)C(C)CCCCC(=O)O.
What is the InChIKey of 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid?
The InChIKey is JMNLGNJIHGONAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-10-15(14(19)20,21-13(18)5-2)11(3)8-6-7-9-12(16)17/h5,11H,2,4,6-10H2,1,3H3,(H,16,17)(H,19,20).
What are the key properties of 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid?
3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid has a molecular weight of 300.35 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enoyloxy-2-propyloctanedioic acid is sourced from PubChem (CID 141222870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).