acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate

C20H36O4 — CID 162316436

IUPACacetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate
SMILESCC(=O)O.CC/C=C\C=C\CCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19;1-2(3)4/h4-7H,3,8-17H2,1-2H3;1H3,(H,3,4)/b5-4-,7-6+;
InChIKeyYCTLFOVBRLEAHU-YLKXMWBMSA-N
MW340.50 g/mol
LogP5.67
Rot. Bonds13

About acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate

acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate (PubChem CID 162316436) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate.

Molecular Properties

Compound Nameacetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate
PubChem CID162316436
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameacetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate
SMILESCC(=O)O.CC/C=C\C=C\CCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19;1-2(3)4/h4-7H,3,8-17H2,1-2H3;1H3,(H,3,4)/b5-4-,7-6+;
InChIKeyYCTLFOVBRLEAHU-YLKXMWBMSA-N
XLogP5.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
heptadeca-9,11-dienyl acetate
CID 168861599
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
CID 158183525
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594
8-acetyloxyocta-5,7-dienyl acetate
CID 173275738
[(Z)-octadec-13-enyl] acetate
CID 5363293
hexadec-8-enyl acetate
CID 538136

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate?
The IUPAC name of acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate (CID 162316436) is acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate.
What is the SMILES notation for acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate?
The canonical SMILES for acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate is CC(=O)O.CC/C=C\C=C\CCCCCCCCCCOC(C)=O.
What is the InChIKey of acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate?
The InChIKey is YCTLFOVBRLEAHU-YLKXMWBMSA-N. The full InChI is InChI=1S/C18H32O2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19;1-2(3)4/h4-7H,3,8-17H2,1-2H3;1H3,(H,3,4)/b5-4-,7-6+;.
What are the key properties of acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate?
acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate has a molecular weight of 340.50 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate is sourced from PubChem (CID 162316436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).