methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate

C11H17BrO2 — CID 14140205

IUPACmethyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(CC(=C)Br)C(=O)OC
InChIInChI=1S/C11H17BrO2/c1-6-11(3,4)9(7-8(2)12)10(13)14-5/h6,9H,1-2,7H2,3-5H3
InChIKeySWHGWLUEVQPHRV-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate

methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate (PubChem CID 14140205) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate
PubChem CID14140205
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Namemethyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(CC(=C)Br)C(=O)OC
InChIInChI=1S/C11H17BrO2/c1-6-11(3,4)9(7-8(2)12)10(13)14-5/h6,9H,1-2,7H2,3-5H3
InChIKeySWHGWLUEVQPHRV-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-isopropyl-4-pentenoate
CID 192001
Ethyl 2-tert-butylpent-4-enoate
CID 14718697
Methyl 2-tert-butylpent-4-enoate
CID 14714438
Methyl (2S)-2-ethyl-2-(propan-2-yl)but-3-enoate
CID 71425744
Methyl 3-tert-butylhex-5-enoate
CID 134989276
Methyl 2-ethyl-2-(1-methylethyl)-4-pentenoate
CID 10607559
Methyl 2-(1,1-dimethylethyl)-2-methyl-4-pentenoate
CID 10821366
Methyl 2-ethyl-3,3-dimethylpent-4-enoate
CID 13321422
Ethyl 4,6,6-tribromo-2,3,3-trimethylhex-5-enoate
CID 20308986
methyl (2S)-2-propan-2-ylpent-4-enoate
CID 59412365
Methyl 2-ethyl-3-methylpent-4-enoate
CID 85203943
methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate
CID 148536843

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate?
The IUPAC name of methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate (CID 14140205) is methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate?
The canonical SMILES for methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate is C=CC(C)(C)C(CC(=C)Br)C(=O)OC.
What is the InChIKey of methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate?
The InChIKey is SWHGWLUEVQPHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-6-11(3,4)9(7-8(2)12)10(13)14-5/h6,9H,1-2,7H2,3-5H3.
What are the key properties of methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate?
methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate has a molecular weight of 261.16 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoprop-2-enyl)-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 14140205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).