3-[(4-bromophenoxy)methyl]pent-4-enoic acid

C12H13BrO3 — CID 70077242

IUPAC3-[(4-bromophenoxy)methyl]pent-4-enoic acid
SMILESC=CC(COc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H13BrO3/c1-2-9(7-12(14)15)8-16-11-5-3-10(13)4-6-11/h2-6,9H,1,7-8H2,(H,14,15)
InChIKeyCUIURFJPTZWMSW-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.10
Rot. Bonds6

About 3-[(4-bromophenoxy)methyl]pent-4-enoic acid

3-[(4-bromophenoxy)methyl]pent-4-enoic acid (PubChem CID 70077242) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]pent-4-enoic acid.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]pent-4-enoic acid
PubChem CID70077242
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-[(4-bromophenoxy)methyl]pent-4-enoic acid
SMILESC=CC(COc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H13BrO3/c1-2-9(7-12(14)15)8-16-11-5-3-10(13)4-6-11/h2-6,9H,1,7-8H2,(H,14,15)
InChIKeyCUIURFJPTZWMSW-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-bromophenoxy)propanoic acid
CID 65443957
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
(3R)-3-benzylpent-4-enoic acid
CID 124641906
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317
methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 18918477
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
N'-(4-bromobenzoyl)-4-prop-2-enoxybenzohydrazide
CID 54790852
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]pent-4-enoic acid?
The IUPAC name of 3-[(4-bromophenoxy)methyl]pent-4-enoic acid (CID 70077242) is 3-[(4-bromophenoxy)methyl]pent-4-enoic acid.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]pent-4-enoic acid?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]pent-4-enoic acid is C=CC(COc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]pent-4-enoic acid?
The InChIKey is CUIURFJPTZWMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-9(7-12(14)15)8-16-11-5-3-10(13)4-6-11/h2-6,9H,1,7-8H2,(H,14,15).
What are the key properties of 3-[(4-bromophenoxy)methyl]pent-4-enoic acid?
3-[(4-bromophenoxy)methyl]pent-4-enoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]pent-4-enoic acid is sourced from PubChem (CID 70077242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).