methyl 3-(10-bromodecoxy)-5-ethynylbenzoate

C20H27BrO3 — CID 163408100

IUPACmethyl 3-(10-bromodecoxy)-5-ethynylbenzoate
SMILESC#Cc1cc(OCCCCCCCCCCBr)cc(C(=O)OC)c1
InChIInChI=1S/C20H27BrO3/c1-3-17-14-18(20(22)23-2)16-19(15-17)24-13-11-9-7-5-4-6-8-10-12-21/h1,14-16H,4-13H2,2H3
InChIKeyIMUZMXAWODNECO-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.35
Rot. Bonds12

About methyl 3-(10-bromodecoxy)-5-ethynylbenzoate

methyl 3-(10-bromodecoxy)-5-ethynylbenzoate (PubChem CID 163408100) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is methyl 3-(10-bromodecoxy)-5-ethynylbenzoate.

Molecular Properties

Compound Namemethyl 3-(10-bromodecoxy)-5-ethynylbenzoate
PubChem CID163408100
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-(10-bromodecoxy)-5-ethynylbenzoate
SMILESC#Cc1cc(OCCCCCCCCCCBr)cc(C(=O)OC)c1
InChIInChI=1S/C20H27BrO3/c1-3-17-14-18(20(22)23-2)16-19(15-17)24-13-11-9-7-5-4-6-8-10-12-21/h1,14-16H,4-13H2,2H3
InChIKeyIMUZMXAWODNECO-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019

Frequently Asked Questions

What is the IUPAC name of methyl 3-(10-bromodecoxy)-5-ethynylbenzoate?
The IUPAC name of methyl 3-(10-bromodecoxy)-5-ethynylbenzoate (CID 163408100) is methyl 3-(10-bromodecoxy)-5-ethynylbenzoate.
What is the SMILES notation for methyl 3-(10-bromodecoxy)-5-ethynylbenzoate?
The canonical SMILES for methyl 3-(10-bromodecoxy)-5-ethynylbenzoate is C#Cc1cc(OCCCCCCCCCCBr)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(10-bromodecoxy)-5-ethynylbenzoate?
The InChIKey is IMUZMXAWODNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-3-17-14-18(20(22)23-2)16-19(15-17)24-13-11-9-7-5-4-6-8-10-12-21/h1,14-16H,4-13H2,2H3.
What are the key properties of methyl 3-(10-bromodecoxy)-5-ethynylbenzoate?
methyl 3-(10-bromodecoxy)-5-ethynylbenzoate has a molecular weight of 395.34 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(10-bromodecoxy)-5-ethynylbenzoate is sourced from PubChem (CID 163408100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).