4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid

C11H18O3 — CID 123595075

IUPAC4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid
SMILESC=C(C)C(=C)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)8(3)9(10(12)13)14-11(4,5)6/h9H,1,3H2,2,4-6H3,(H,12,13)
InChIKeySCQLEZXYISFQRA-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid

4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid (PubChem CID 123595075) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid
PubChem CID123595075
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid
SMILESC=C(C)C(=C)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)8(3)9(10(12)13)14-11(4,5)6/h9H,1,3H2,2,4-6H3,(H,12,13)
InChIKeySCQLEZXYISFQRA-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid?
The IUPAC name of 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid (CID 123595075) is 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid.
What is the SMILES notation for 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid?
The canonical SMILES for 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid is C=C(C)C(=C)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid?
The InChIKey is SCQLEZXYISFQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8(3)9(10(12)13)14-11(4,5)6/h9H,1,3H2,2,4-6H3,(H,12,13).
What are the key properties of 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid?
4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid is sourced from PubChem (CID 123595075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).