[(E)-undec-2-enyl] 4-bromobutanoate

C15H27BrO2 — CID 5353129

IUPAC[(E)-undec-2-enyl] 4-bromobutanoate
SMILESCCCCCCCC/C=C/COC(=O)CCCBr
InChIInChI=1S/C15H27BrO2/c1-2-3-4-5-6-7-8-9-10-14-18-15(17)12-11-13-16/h9-10H,2-8,11-14H2,1H3/b10-9+
InChIKeyQBCPDDNDBOJMNN-MDZDMXLPSA-N
MW319.28 g/mol
LogP5.01
Rot. Bonds12

About [(E)-undec-2-enyl] 4-bromobutanoate

[(E)-undec-2-enyl] 4-bromobutanoate (PubChem CID 5353129) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 4-bromobutanoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 4-bromobutanoate
PubChem CID5353129
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name[(E)-undec-2-enyl] 4-bromobutanoate
SMILESCCCCCCCC/C=C/COC(=O)CCCBr
InChIInChI=1S/C15H27BrO2/c1-2-3-4-5-6-7-8-9-10-14-18-15(17)12-11-13-16/h9-10H,2-8,11-14H2,1H3/b10-9+
InChIKeyQBCPDDNDBOJMNN-MDZDMXLPSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.28
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Octen-1-yl butyrate, (2E)-
CID 5362591
Butanoic acid, 2-nonen-1-yl ester
CID 6366435
2-Octenyl butyrate
CID 124355627
Butanoic acid, undec-2-enyl ester
CID 5353088
6-Bromohexanoic acid, undec-2-enyl ester
CID 5353132
(z)-Non-2-en-1-yl 9-bromononanoate
CID 168955562
Non-2-enyl butanoate
CID 111777
(Z)-Non-2-enyl butyrate
CID 20836324
Valeric acid, undec-2-enyl ester
CID 5353037
5-Bromovaleric acid, oct-3-en-2-yl ester
CID 5353061
4-Bromobutanoic acid, oct-3-en-2-yl ester
CID 5353128
6-Bromohexanoic acid, oct-3-en-2-yl ester
CID 5353131

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 4-bromobutanoate?
The IUPAC name of [(E)-undec-2-enyl] 4-bromobutanoate (CID 5353129) is [(E)-undec-2-enyl] 4-bromobutanoate.
What is the SMILES notation for [(E)-undec-2-enyl] 4-bromobutanoate?
The canonical SMILES for [(E)-undec-2-enyl] 4-bromobutanoate is CCCCCCCC/C=C/COC(=O)CCCBr.
What is the InChIKey of [(E)-undec-2-enyl] 4-bromobutanoate?
The InChIKey is QBCPDDNDBOJMNN-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-2-3-4-5-6-7-8-9-10-14-18-15(17)12-11-13-16/h9-10H,2-8,11-14H2,1H3/b10-9+.
What are the key properties of [(E)-undec-2-enyl] 4-bromobutanoate?
[(E)-undec-2-enyl] 4-bromobutanoate has a molecular weight of 319.28 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 4-bromobutanoate is sourced from PubChem (CID 5353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).