(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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Related Compounds

(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
CID 166942881
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
3-methoxypent-2-enedioic acid
CID 86011063
(4E)-3,5-dimethoxy-2-methylhepta-2,4-diene
CID 142272452
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate
CID 166689039
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
methyl (Z)-4-bromo-3-methoxybut-2-enoate
CID 5374500
(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
3-methoxy-6-methylhept-2-enoic acid
CID 57199859
(2Z,4E,6E)-5,7-dimethoxynona-2,4,6-triene
CID 143436311
N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide
CID 163806945

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).