[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate

C41H46O6 — CID 70558302

IUPAC[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
SMILESC/C(=C/CC/C(C)=C/CC/C(=C/CC/C(C)=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C41H46O6/c1-32(16-13-19-34(3)30-46-40(43)37-24-9-5-10-25-37)17-14-20-35(31-47-41(44)38-26-11-6-12-27-38)21-15-18-33(2)28-29-45-39(42)36-22-7-4-8-23-36/h4-12,17,19,21-28H,13-16,18,20,29-31H2,1-3H3/b32-17+,33-28+,34-19-,35-21-
InChIKeyMLBQNAGQLOSMQQ-XPXIKKCISA-N
MW634.81 g/mol
LogP9.66
Rot. Bonds18

About [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate

[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate (PubChem CID 70558302) has the molecular formula C41H46O6 and a molecular weight of 634.81 g/mol. Its IUPAC name is [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate.

Molecular Properties

Compound Name[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
PubChem CID70558302
Molecular FormulaC41H46O6
Molecular Weight634.81 g/mol
Exact Mass634.33
IUPAC Name[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
SMILESC/C(=C/CC/C(C)=C/CC/C(=C/CC/C(C)=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C41H46O6/c1-32(16-13-19-34(3)30-46-40(43)37-24-9-5-10-25-37)17-14-20-35(31-47-41(44)38-26-11-6-12-27-38)21-15-18-33(2)28-29-45-39(42)36-22-7-4-8-23-36/h4-12,17,19,21-28H,13-16,18,20,29-31H2,1-3H3/b32-17+,33-28+,34-19-,35-21-
InChIKeyMLBQNAGQLOSMQQ-XPXIKKCISA-N
XLogP9.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 57418029
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
2-methylpent-2-enyl benzoate
CID 67081704
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(E)-7-chloro-3,7-dimethyloct-2-enyl] benzoate
CID 101245859
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
CID 72763582
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[(E)-but-2-enyl] benzoate
CID 5352600

Frequently Asked Questions

What is the IUPAC name of [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate?
The IUPAC name of [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate (CID 70558302) is [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate.
What is the SMILES notation for [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate?
The canonical SMILES for [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate is C/C(=C/CC/C(C)=C/CC/C(=C/CC/C(C)=C/COC(=O)c1ccccc1)COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate?
The InChIKey is MLBQNAGQLOSMQQ-XPXIKKCISA-N. The full InChI is InChI=1S/C41H46O6/c1-32(16-13-19-34(3)30-46-40(43)37-24-9-5-10-25-37)17-14-20-35(31-47-41(44)38-26-11-6-12-27-38)21-15-18-33(2)28-29-45-39(42)36-22-7-4-8-23-36/h4-12,17,19,21-28H,13-16,18,20,29-31H2,1-3H3/b32-17+,33-28+,34-19-,35-21-.
What are the key properties of [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate?
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate has a molecular weight of 634.81 g/mol, XLogP of 9.66, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate is sourced from PubChem (CID 70558302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).