2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid

C44H66O6 — CID 175007631

IUPAC2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
SMILESCCCCCCCCCC(=O)Oc1cc(/C=C/c2ccc(C(CCCCCCCC)C(=O)O)cc2)cc(OC(=O)CCCCCCCCC)c1
InChIInChI=1S/C44H66O6/c1-4-7-10-13-16-19-22-25-42(45)49-39-33-37(34-40(35-39)50-43(46)26-23-20-17-14-11-8-5-2)28-27-36-29-31-38(32-30-36)41(44(47)48)24-21-18-15-12-9-6-3/h27-35,41H,4-26H2,1-3H3,(H,47,48)/b28-27+
InChIKeyCIGJVBKHZCSUAM-BYYHNAKLSA-N
MW691.01 g/mol
LogP12.87
Rot. Bonds29

About 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid

2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid (PubChem CID 175007631) has the molecular formula C44H66O6 and a molecular weight of 691.01 g/mol. Its IUPAC name is 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
PubChem CID175007631
Molecular FormulaC44H66O6
Molecular Weight691.01 g/mol
Exact Mass690.49
IUPAC Name2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
SMILESCCCCCCCCCC(=O)Oc1cc(/C=C/c2ccc(C(CCCCCCCC)C(=O)O)cc2)cc(OC(=O)CCCCCCCCC)c1
InChIInChI=1S/C44H66O6/c1-4-7-10-13-16-19-22-25-42(45)49-39-33-37(34-40(35-39)50-43(46)26-23-20-17-14-11-8-5-2)28-27-36-29-31-38(32-30-36)41(44(47)48)24-21-18-15-12-9-6-3/h27-35,41H,4-26H2,1-3H3,(H,47,48)/b28-27+
InChIKeyCIGJVBKHZCSUAM-BYYHNAKLSA-N
XLogP12.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
2-(4-formylphenyl)octanoic acid
CID 141188733
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
2-(4-fluorophenyl)nonanoic acid
CID 79434490
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-(4-fluorophenyl)heptanoic acid
CID 79435490
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid?
The IUPAC name of 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid (CID 175007631) is 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid.
What is the SMILES notation for 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid?
The canonical SMILES for 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid is CCCCCCCCCC(=O)Oc1cc(/C=C/c2ccc(C(CCCCCCCC)C(=O)O)cc2)cc(OC(=O)CCCCCCCCC)c1.
What is the InChIKey of 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid?
The InChIKey is CIGJVBKHZCSUAM-BYYHNAKLSA-N. The full InChI is InChI=1S/C44H66O6/c1-4-7-10-13-16-19-22-25-42(45)49-39-33-37(34-40(35-39)50-43(46)26-23-20-17-14-11-8-5-2)28-27-36-29-31-38(32-30-36)41(44(47)48)24-21-18-15-12-9-6-3/h27-35,41H,4-26H2,1-3H3,(H,47,48)/b28-27+.
What are the key properties of 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid?
2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid has a molecular weight of 691.01 g/mol, XLogP of 12.87, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid is sourced from PubChem (CID 175007631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).