11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate

C17H27BrO2 — CID 11986807

IUPAC11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCCCCCCCCCCCBr)C1C=CC=C1
InChIInChI=1S/C17H27BrO2/c18-14-10-6-4-2-1-3-5-7-11-15-20-17(19)16-12-8-9-13-16/h8-9,12-13,16H,1-7,10-11,14-15H2
InChIKeyVYBHWLWXNLOQKZ-UHFFFAOYSA-N
MW343.30 g/mol
LogP5.18
Rot. Bonds12

About 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate

11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 11986807) has the molecular formula C17H27BrO2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID11986807
Molecular FormulaC17H27BrO2
Molecular Weight343.30 g/mol
Exact Mass342.12
IUPAC Name11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCCCCCCCCCCCBr)C1C=CC=C1
InChIInChI=1S/C17H27BrO2/c18-14-10-6-4-2-1-3-5-7-11-15-20-17(19)16-12-8-9-13-16/h8-9,12-13,16H,1-7,10-11,14-15H2
InChIKeyVYBHWLWXNLOQKZ-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.18
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'}

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Related Compounds

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CID 101135131
11-bromo-1-cyclopenta-2,4-dien-1-ylundecan-1-one
CID 11987316
6-bromohexyl carbamate
CID 174934401
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
bis(4-bromobutyl) butanedioate
CID 90257094
4-bromobutyl 4-methylcyclohexane-1-carboxylate
CID 143676198
5-bromopentyl 3-methoxy-2-methylpropanoate
CID 174268328
6-bromohexyl undecyl carbonate
CID 163210907
5-(6-bromohexoxymethyl)cyclopenta-1,3-diene
CID 169089804
5-(5-bromopentyl)cyclopenta-1,3-diene
CID 101201216

Frequently Asked Questions

What is the IUPAC name of 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate (CID 11986807) is 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate is O=C(OCCCCCCCCCCCBr)C1C=CC=C1.
What is the InChIKey of 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is VYBHWLWXNLOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c18-14-10-6-4-2-1-3-5-7-11-15-20-17(19)16-12-8-9-13-16/h8-9,12-13,16H,1-7,10-11,14-15H2.
What are the key properties of 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate?
11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 343.30 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 11986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).