1-bromoundec-10-enyl benzoate

C18H25BrO2 — CID 169432361

IUPAC1-bromoundec-10-enyl benzoate
SMILESC=CCCCCCCCCC(Br)OC(=O)c1ccccc1
InChIInChI=1S/C18H25BrO2/c1-2-3-4-5-6-7-8-12-15-17(19)21-18(20)16-13-10-9-11-14-16/h2,9-11,13-14,17H,1,3-8,12,15H2
InChIKeyYSQSPPSAIAYGHD-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.87
Rot. Bonds11

About 1-bromoundec-10-enyl benzoate

1-bromoundec-10-enyl benzoate (PubChem CID 169432361) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-bromoundec-10-enyl benzoate.

Molecular Properties

Compound Name1-bromoundec-10-enyl benzoate
PubChem CID169432361
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name1-bromoundec-10-enyl benzoate
SMILESC=CCCCCCCCCC(Br)OC(=O)c1ccccc1
InChIInChI=1S/C18H25BrO2/c1-2-3-4-5-6-7-8-12-15-17(19)21-18(20)16-13-10-9-11-14-16/h2,9-11,13-14,17H,1,3-8,12,15H2
InChIKeyYSQSPPSAIAYGHD-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.87
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

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dodeca-1,7,11-trien-3-yl benzoate
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(7-bromo-2-oxoheptan-3-yl) benzoate
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decan-4-yl benzoate
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tridec-12-en-2-ylbenzene
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undec-10-en-2-ylbenzene
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[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907

Frequently Asked Questions

What is the IUPAC name of 1-bromoundec-10-enyl benzoate?
The IUPAC name of 1-bromoundec-10-enyl benzoate (CID 169432361) is 1-bromoundec-10-enyl benzoate.
What is the SMILES notation for 1-bromoundec-10-enyl benzoate?
The canonical SMILES for 1-bromoundec-10-enyl benzoate is C=CCCCCCCCCC(Br)OC(=O)c1ccccc1.
What is the InChIKey of 1-bromoundec-10-enyl benzoate?
The InChIKey is YSQSPPSAIAYGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-2-3-4-5-6-7-8-12-15-17(19)21-18(20)16-13-10-9-11-14-16/h2,9-11,13-14,17H,1,3-8,12,15H2.
What are the key properties of 1-bromoundec-10-enyl benzoate?
1-bromoundec-10-enyl benzoate has a molecular weight of 353.30 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoundec-10-enyl benzoate is sourced from PubChem (CID 169432361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).