[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate

C24H43BrO2 — CID 134388270

IUPAC[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C)OC(=O)CCCBr
InChIInChI=1S/C24H43BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)27-24(26)21-19-22-25/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-
InChIKeyAADQKBCYJDUOKU-NQLNTKRDSA-N
MW443.51 g/mol
LogP8.30
Rot. Bonds19

About [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate

[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate (PubChem CID 134388270) has the molecular formula C24H43BrO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate.

Molecular Properties

Compound Name[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
PubChem CID134388270
Molecular FormulaC24H43BrO2
Molecular Weight443.51 g/mol
Exact Mass442.24
IUPAC Name[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(C)OC(=O)CCCBr
InChIInChI=1S/C24H43BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)27-24(26)21-19-22-25/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-
InChIKeyAADQKBCYJDUOKU-NQLNTKRDSA-N
XLogP8.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 58.30
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

decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
tetradecan-2-yl 6-bromohexanoate
CID 534466
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
dioctan-2-yl pentanedioate
CID 71404705
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate?
The IUPAC name of [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate (CID 134388270) is [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate.
What is the SMILES notation for [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate?
The canonical SMILES for [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(C)OC(=O)CCCBr.
What is the InChIKey of [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate?
The InChIKey is AADQKBCYJDUOKU-NQLNTKRDSA-N. The full InChI is InChI=1S/C24H43BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)27-24(26)21-19-22-25/h7-8,10-11,23H,3-6,9,12-22H2,1-2H3/b8-7-,11-10-.
What are the key properties of [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate?
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate has a molecular weight of 443.51 g/mol, XLogP of 8.30, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate is sourced from PubChem (CID 134388270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).