[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate

C21H32O4 — CID 162650991

IUPAC[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCOC(=O)[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C21H32O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)20(18(2)3)25-19(4)22/h6-13,18,20H,5,14-17H2,1-4H3/b7-6+,9-8+,11-10+,13-12-/t20-/m1/s1
InChIKeyZKTHLPSCZXABNW-NBLJNUFQSA-N
MW348.48 g/mol
LogP4.92
Rot. Bonds12

About [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate

[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate (PubChem CID 162650991) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate
PubChem CID162650991
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCOC(=O)[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C21H32O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)20(18(2)3)25-19(4)22/h6-13,18,20H,5,14-17H2,1-4H3/b7-6+,9-8+,11-10+,13-12-/t20-/m1/s1
InChIKeyZKTHLPSCZXABNW-NBLJNUFQSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate?
The IUPAC name of [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate (CID 162650991) is [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate.
What is the SMILES notation for [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate?
The canonical SMILES for [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate is CC/C=C/C=C/C=C/C=C\CCCCOC(=O)[C@H](OC(C)=O)C(C)C.
What is the InChIKey of [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate?
The InChIKey is ZKTHLPSCZXABNW-NBLJNUFQSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)20(18(2)3)25-19(4)22/h6-13,18,20H,5,14-17H2,1-4H3/b7-6+,9-8+,11-10+,13-12-/t20-/m1/s1.
What are the key properties of [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate?
[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate has a molecular weight of 348.48 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 162650991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).