2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid

C12H18O4 — CID 57189572

IUPAC2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid
SMILESC=C(C)C(=O)OC(CC)CCC(=C)C(=O)O
InChIInChI=1S/C12H18O4/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h10H,2,4-7H2,1,3H3,(H,13,14)
InChIKeyQYCZGMVKOOMUAG-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds7

About 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid

2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid (PubChem CID 57189572) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid.

Molecular Properties

Compound Name2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid
PubChem CID57189572
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid
SMILESC=C(C)C(=O)OC(CC)CCC(=C)C(=O)O
InChIInChI=1S/C12H18O4/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h10H,2,4-7H2,1,3H3,(H,13,14)
InChIKeyQYCZGMVKOOMUAG-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid?
The IUPAC name of 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid (CID 57189572) is 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid.
What is the SMILES notation for 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid?
The canonical SMILES for 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid is C=C(C)C(=O)OC(CC)CCC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid?
The InChIKey is QYCZGMVKOOMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h10H,2,4-7H2,1,3H3,(H,13,14).
What are the key properties of 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid?
2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid is sourced from PubChem (CID 57189572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).