(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid

C11H14O4 — CID 102175681

IUPAC(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid
SMILESC#CCC(C/C=C/C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-6-8-11(7-5-2,9(12)13)10(14)15-3/h2,4,6H,7-8H2,1,3H3,(H,12,13)/b6-4+
InChIKeyURQQOYYLZPWEAA-GQCTYLIASA-N
MW210.23 g/mol
LogP1.22
Rot. Bonds5

About (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid

(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid (PubChem CID 102175681) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid
PubChem CID102175681
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid
SMILESC#CCC(C/C=C/C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H14O4/c1-4-6-8-11(7-5-2,9(12)13)10(14)15-3/h2,4,6H,7-8H2,1,3H3,(H,12,13)/b6-4+
InChIKeyURQQOYYLZPWEAA-GQCTYLIASA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid?
The IUPAC name of (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid (CID 102175681) is (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid.
What is the SMILES notation for (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid?
The canonical SMILES for (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid is C#CCC(C/C=C/C)(C(=O)O)C(=O)OC.
What is the InChIKey of (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid?
The InChIKey is URQQOYYLZPWEAA-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14O4/c1-4-6-8-11(7-5-2,9(12)13)10(14)15-3/h2,4,6H,7-8H2,1,3H3,(H,12,13)/b6-4+.
What are the key properties of (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid?
(E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxycarbonyl-2-prop-2-ynylhex-4-enoic acid is sourced from PubChem (CID 102175681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).