(E)-16-bromohexadec-9-enoic acid

C16H29BrO2 — CID 5312946

IUPAC(E)-16-bromohexadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C/CCCCCCBr
InChIInChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+
InChIKeyGPTUUMAGTKZYRF-HNQUOIGGSA-N
MW333.31 g/mol
LogP5.70
Rot. Bonds14

About (E)-16-bromohexadec-9-enoic acid

(E)-16-bromohexadec-9-enoic acid (PubChem CID 5312946) has the molecular formula C16H29BrO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is (E)-16-bromohexadec-9-enoic acid.

Molecular Properties

Compound Name(E)-16-bromohexadec-9-enoic acid
PubChem CID5312946
Molecular FormulaC16H29BrO2
Molecular Weight333.31 g/mol
Exact Mass332.14
IUPAC Name(E)-16-bromohexadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C/CCCCCCBr
InChIInChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+
InChIKeyGPTUUMAGTKZYRF-HNQUOIGGSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(E)-10-bromodec-7-enoic acid
CID 175220606
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
15-hydroxypentadec-10-enoic acid
CID 165358734
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
docos-13-enoic acid
CID 173024393

Frequently Asked Questions

What is the IUPAC name of (E)-16-bromohexadec-9-enoic acid?
The IUPAC name of (E)-16-bromohexadec-9-enoic acid (CID 5312946) is (E)-16-bromohexadec-9-enoic acid.
What is the SMILES notation for (E)-16-bromohexadec-9-enoic acid?
The canonical SMILES for (E)-16-bromohexadec-9-enoic acid is O=C(O)CCCCCCC/C=C/CCCCCCBr.
What is the InChIKey of (E)-16-bromohexadec-9-enoic acid?
The InChIKey is GPTUUMAGTKZYRF-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+.
What are the key properties of (E)-16-bromohexadec-9-enoic acid?
(E)-16-bromohexadec-9-enoic acid has a molecular weight of 333.31 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-bromohexadec-9-enoic acid is sourced from PubChem (CID 5312946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).