2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate

C44H74O4 — CID 10218921

IUPAC2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(45)47-40-39-41-35-37-42(38-36-41)48-44(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34,39-40H2,1-2H3/b19-17-,20-18-
InChIKeyMLGAAKHTOFPPFZ-CLFAGFIQSA-N
MW667.07 g/mol
LogP13.75
Rot. Bonds34

About 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate

2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate (PubChem CID 10218921) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
PubChem CID10218921
Molecular FormulaC44H74O4
Molecular Weight667.07 g/mol
Exact Mass666.56
IUPAC Name2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(45)47-40-39-41-35-37-42(38-36-41)48-44(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34,39-40H2,1-2H3/b19-17-,20-18-
InChIKeyMLGAAKHTOFPPFZ-CLFAGFIQSA-N
XLogP13.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
[4-(4-propylheptyl)phenyl] octadec-9-enoate
CID 169268668
(4-hexadecylphenyl) dodecanoate
CID 70230954
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate (CID 10218921) is 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)cc1.
What is the InChIKey of 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate?
The InChIKey is MLGAAKHTOFPPFZ-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(45)47-40-39-41-35-37-42(38-36-41)48-44(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-38H,3-16,21-34,39-40H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate?
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate has a molecular weight of 667.07 g/mol, XLogP of 13.75, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 10218921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).