[(Z)-18-bromooctadec-15-enyl] acetate

C20H37BrO2 — CID 163205054

IUPAC[(Z)-18-bromooctadec-15-enyl] acetate
SMILESCC(=O)OCCCCCCCCCCCCCC/C=C\CCBr
InChIInChI=1S/C20H37BrO2/c1-20(22)23-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21/h12,14H,2-11,13,15-19H2,1H3/b14-12-
InChIKeyPKDGMDQNZNIBDC-OWBHPGMISA-N
MW389.42 g/mol
LogP6.96
Rot. Bonds17

About [(Z)-18-bromooctadec-15-enyl] acetate

[(Z)-18-bromooctadec-15-enyl] acetate (PubChem CID 163205054) has the molecular formula C20H37BrO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is [(Z)-18-bromooctadec-15-enyl] acetate.

Molecular Properties

Compound Name[(Z)-18-bromooctadec-15-enyl] acetate
PubChem CID163205054
Molecular FormulaC20H37BrO2
Molecular Weight389.42 g/mol
Exact Mass388.20
IUPAC Name[(Z)-18-bromooctadec-15-enyl] acetate
SMILESCC(=O)OCCCCCCCCCCCCCC/C=C\CCBr
InChIInChI=1S/C20H37BrO2/c1-20(22)23-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21/h12,14H,2-11,13,15-19H2,1H3/b14-12-
InChIKeyPKDGMDQNZNIBDC-OWBHPGMISA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.96
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

20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
octadec-8-enyl acetate
CID 538134
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(E)-14-iodotetradec-11-enyl] acetate
CID 163205043

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-bromooctadec-15-enyl] acetate?
The IUPAC name of [(Z)-18-bromooctadec-15-enyl] acetate (CID 163205054) is [(Z)-18-bromooctadec-15-enyl] acetate.
What is the SMILES notation for [(Z)-18-bromooctadec-15-enyl] acetate?
The canonical SMILES for [(Z)-18-bromooctadec-15-enyl] acetate is CC(=O)OCCCCCCCCCCCCCC/C=C\CCBr.
What is the InChIKey of [(Z)-18-bromooctadec-15-enyl] acetate?
The InChIKey is PKDGMDQNZNIBDC-OWBHPGMISA-N. The full InChI is InChI=1S/C20H37BrO2/c1-20(22)23-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21/h12,14H,2-11,13,15-19H2,1H3/b14-12-.
What are the key properties of [(Z)-18-bromooctadec-15-enyl] acetate?
[(Z)-18-bromooctadec-15-enyl] acetate has a molecular weight of 389.42 g/mol, XLogP of 6.96, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-bromooctadec-15-enyl] acetate is sourced from PubChem (CID 163205054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).