methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate

C14H15BrO2 — CID 174726726

IUPACmethyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
SMILESC=C=C(CCCBr)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H15BrO2/c1-3-11(8-5-9-15)12-6-4-7-13(10-12)14(16)17-2/h4,6-7,10H,1,5,8-9H2,2H3
InChIKeyTXHHLHAAFFWMBT-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate

methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate (PubChem CID 174726726) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
PubChem CID174726726
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Namemethyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
SMILESC=C=C(CCCBr)c1cccc(C(=O)OC)c1
InChIInChI=1S/C14H15BrO2/c1-3-11(8-5-9-15)12-6-4-7-13(10-12)14(16)17-2/h4,6-7,10H,1,5,8-9H2,2H3
InChIKeyTXHHLHAAFFWMBT-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
6-(3-methoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174407669
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
CID 59419923
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate?
The IUPAC name of methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate (CID 174726726) is methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate.
What is the SMILES notation for methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate?
The canonical SMILES for methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate is C=C=C(CCCBr)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate?
The InChIKey is TXHHLHAAFFWMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-3-11(8-5-9-15)12-6-4-7-13(10-12)14(16)17-2/h4,6-7,10H,1,5,8-9H2,2H3.
What are the key properties of methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate?
methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate has a molecular weight of 295.18 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate is sourced from PubChem (CID 174726726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).