[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate

C21H33ClO2 — CID 24749827

IUPAC[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)Cl
InChIInChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyBDNHZMIJSIVGCR-DOFZRALJSA-N
MW352.95 g/mol
LogP7.51
Rot. Bonds15

About [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate

[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate (PubChem CID 24749827) has the molecular formula C21H33ClO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate.

Molecular Properties

Compound Name[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate
PubChem CID24749827
Molecular FormulaC21H33ClO2
Molecular Weight352.95 g/mol
Exact Mass352.22
IUPAC Name[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)Cl
InChIInChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyBDNHZMIJSIVGCR-DOFZRALJSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.95
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate with MolForge

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Related Compounds

[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
henicosyl carbonochloridate
CID 14150828
nonadecyl carbonochloridate
CID 20513602
tetradecyl octadeca-9,12-dienoate
CID 54019508
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339

Frequently Asked Questions

What is the IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate?
The IUPAC name of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate (CID 24749827) is [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate.
What is the SMILES notation for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate?
The canonical SMILES for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)Cl.
What is the InChIKey of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate?
The InChIKey is BDNHZMIJSIVGCR-DOFZRALJSA-N. The full InChI is InChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate?
[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate has a molecular weight of 352.95 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl] carbonochloridate is sourced from PubChem (CID 24749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).