methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate

C14H17BrO3 — CID 102765569

IUPACmethyl 3-bromo-4-(pent-4-enoxymethyl)benzoate
SMILESC=CCCCOCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H17BrO3/c1-3-4-5-8-18-10-12-7-6-11(9-13(12)15)14(16)17-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyCMMBSECFEKPXMU-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.72
Rot. Bonds7

About methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate

methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate (PubChem CID 102765569) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(pent-4-enoxymethyl)benzoate
PubChem CID102765569
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 3-bromo-4-(pent-4-enoxymethyl)benzoate
SMILESC=CCCCOCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H17BrO3/c1-3-4-5-8-18-10-12-7-6-11(9-13(12)15)14(16)17-2/h3,6-7,9H,1,4-5,8,10H2,2H3
InChIKeyCMMBSECFEKPXMU-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
CID 102765515
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
CID 79112669
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate (CID 102765569) is methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate is C=CCCCOCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate?
The InChIKey is CMMBSECFEKPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-4-5-8-18-10-12-7-6-11(9-13(12)15)14(16)17-2/h3,6-7,9H,1,4-5,8,10H2,2H3.
What are the key properties of methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate?
methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate has a molecular weight of 313.19 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate is sourced from PubChem (CID 102765569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).