(E)-5-methoxyhept-4-en-6-ynoic acid

C8H10O3 — CID 145473185

IUPAC(E)-5-methoxyhept-4-en-6-ynoic acid
SMILESC#C/C(=C\CCC(=O)O)OC
InChIInChI=1S/C8H10O3/c1-3-7(11-2)5-4-6-8(9)10/h1,5H,4,6H2,2H3,(H,9,10)/b7-5+
InChIKeySNYGOZIXHVCRSO-FNORWQNLSA-N
MW154.16 g/mol
LogP1.01
Rot. Bonds4

About (E)-5-methoxyhept-4-en-6-ynoic acid

(E)-5-methoxyhept-4-en-6-ynoic acid (PubChem CID 145473185) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (E)-5-methoxyhept-4-en-6-ynoic acid.

Molecular Properties

Compound Name(E)-5-methoxyhept-4-en-6-ynoic acid
PubChem CID145473185
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(E)-5-methoxyhept-4-en-6-ynoic acid
SMILESC#C/C(=C\CCC(=O)O)OC
InChIInChI=1S/C8H10O3/c1-3-7(11-2)5-4-6-8(9)10/h1,5H,4,6H2,2H3,(H,9,10)/b7-5+
InChIKeySNYGOZIXHVCRSO-FNORWQNLSA-N
XLogP1.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-fluoro-6-methoxy-6-oxohex-4-enoic acid
CID 20715376
6,6-dimethoxy-5-methylhex-4-enoic acid
CID 56632214
(E)-5-methylhept-4-enoic acid
CID 83694352
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
2-propylhex-2-enedioic acid
CID 163107431
4-prop-2-ynoyloxybutanoic acid
CID 138460140
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
methyl 5-methylhex-4-enoate
CID 10909672
4-methoxy-4-oxobutanoic acid;propa-1,2-diene
CID 174933165

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxyhept-4-en-6-ynoic acid?
The IUPAC name of (E)-5-methoxyhept-4-en-6-ynoic acid (CID 145473185) is (E)-5-methoxyhept-4-en-6-ynoic acid.
What is the SMILES notation for (E)-5-methoxyhept-4-en-6-ynoic acid?
The canonical SMILES for (E)-5-methoxyhept-4-en-6-ynoic acid is C#C/C(=C\CCC(=O)O)OC.
What is the InChIKey of (E)-5-methoxyhept-4-en-6-ynoic acid?
The InChIKey is SNYGOZIXHVCRSO-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-7(11-2)5-4-6-8(9)10/h1,5H,4,6H2,2H3,(H,9,10)/b7-5+.
What are the key properties of (E)-5-methoxyhept-4-en-6-ynoic acid?
(E)-5-methoxyhept-4-en-6-ynoic acid has a molecular weight of 154.16 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxyhept-4-en-6-ynoic acid is sourced from PubChem (CID 145473185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).