(E)-7-methoxyhept-3-en-5-ynoic acid

C8H10O3 — CID 131233698

IUPAC(E)-7-methoxyhept-3-en-5-ynoic acid
SMILESCOCC#C/C=C/CC(=O)O
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6-8(9)10/h2,4H,6-7H2,1H3,(H,9,10)/b4-2+
InChIKeyJQPXDPHPZHQPPC-DUXPYHPUSA-N
MW154.16 g/mol
LogP0.67
Rot. Bonds3

About (E)-7-methoxyhept-3-en-5-ynoic acid

(E)-7-methoxyhept-3-en-5-ynoic acid (PubChem CID 131233698) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (E)-7-methoxyhept-3-en-5-ynoic acid.

Molecular Properties

Compound Name(E)-7-methoxyhept-3-en-5-ynoic acid
PubChem CID131233698
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(E)-7-methoxyhept-3-en-5-ynoic acid
SMILESCOCC#C/C=C/CC(=O)O
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6-8(9)10/h2,4H,6-7H2,1H3,(H,9,10)/b4-2+
InChIKeyJQPXDPHPZHQPPC-DUXPYHPUSA-N
XLogP0.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-methoxyhept-3-en-5-ynoic acid?
The IUPAC name of (E)-7-methoxyhept-3-en-5-ynoic acid (CID 131233698) is (E)-7-methoxyhept-3-en-5-ynoic acid.
What is the SMILES notation for (E)-7-methoxyhept-3-en-5-ynoic acid?
The canonical SMILES for (E)-7-methoxyhept-3-en-5-ynoic acid is COCC#C/C=C/CC(=O)O.
What is the InChIKey of (E)-7-methoxyhept-3-en-5-ynoic acid?
The InChIKey is JQPXDPHPZHQPPC-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-7-5-3-2-4-6-8(9)10/h2,4H,6-7H2,1H3,(H,9,10)/b4-2+.
What are the key properties of (E)-7-methoxyhept-3-en-5-ynoic acid?
(E)-7-methoxyhept-3-en-5-ynoic acid has a molecular weight of 154.16 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methoxyhept-3-en-5-ynoic acid is sourced from PubChem (CID 131233698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).