(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid

C10H15BrO3 — CID 121242416

IUPAC(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid
SMILESCC/C(Br)=C(\C=C(/CC)OC)C(=O)O
InChIInChI=1S/C10H15BrO3/c1-4-7(14-3)6-8(10(12)13)9(11)5-2/h6H,4-5H2,1-3H3,(H,12,13)/b7-6+,9-8-
InChIKeyHSORTEKWLATWKO-MUIOLIGRSA-N
MW263.13 g/mol
LogP3.07
Rot. Bonds5

About (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid

(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid (PubChem CID 121242416) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid
PubChem CID121242416
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Name(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid
SMILESCC/C(Br)=C(\C=C(/CC)OC)C(=O)O
InChIInChI=1S/C10H15BrO3/c1-4-7(14-3)6-8(10(12)13)9(11)5-2/h6H,4-5H2,1-3H3,(H,12,13)/b7-6+,9-8-
InChIKeyHSORTEKWLATWKO-MUIOLIGRSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid?
The IUPAC name of (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid (CID 121242416) is (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid.
What is the SMILES notation for (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid?
The canonical SMILES for (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid is CC/C(Br)=C(\C=C(/CC)OC)C(=O)O.
What is the InChIKey of (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid?
The InChIKey is HSORTEKWLATWKO-MUIOLIGRSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-4-7(14-3)6-8(10(12)13)9(11)5-2/h6H,4-5H2,1-3H3,(H,12,13)/b7-6+,9-8-.
What are the key properties of (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid?
(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid has a molecular weight of 263.13 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid is sourced from PubChem (CID 121242416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).