ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate

C47H70O7 — CID 43836083

IUPACditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C=O)cc2)cc1)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C47H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-52-46(50)44(47(51)53-38-26-24-22-20-18-16-14-12-10-8-6-4-2)36-31-40-27-32-42(33-28-40)45(49)54-43-34-29-41(39-48)30-35-43/h27-36,39,44H,3-26,37-38H2,1-2H3/b36-31+
InChIKeyFEZUCWNCXVJCGY-XKMRCYARSA-N
MW747.07 g/mol
LogP12.84
Rot. Bonds33

About ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate

ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate (PubChem CID 43836083) has the molecular formula C47H70O7 and a molecular weight of 747.07 g/mol. Its IUPAC name is ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate.

Molecular Properties

Compound Nameditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate
PubChem CID43836083
Molecular FormulaC47H70O7
Molecular Weight747.07 g/mol
Exact Mass746.51
IUPAC Nameditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C=O)cc2)cc1)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C47H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-52-46(50)44(47(51)53-38-26-24-22-20-18-16-14-12-10-8-6-4-2)36-31-40-27-32-42(33-28-40)45(49)54-43-34-29-41(39-48)30-35-43/h27-36,39,44H,3-26,37-38H2,1-2H3/b36-31+
InChIKeyFEZUCWNCXVJCGY-XKMRCYARSA-N
XLogP12.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.07
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formylphenyl) 4-octoxybenzoate
CID 4089388
hexadecyl 4-formylbenzoate
CID 13404983
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(4-formylphenyl) 4-[(2S)-heptan-2-yl]oxybenzoate
CID 54148276
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate?
The IUPAC name of ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate (CID 43836083) is ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate.
What is the SMILES notation for ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate?
The canonical SMILES for ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate is CCCCCCCCCCCCCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C=O)cc2)cc1)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate?
The InChIKey is FEZUCWNCXVJCGY-XKMRCYARSA-N. The full InChI is InChI=1S/C47H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-52-46(50)44(47(51)53-38-26-24-22-20-18-16-14-12-10-8-6-4-2)36-31-40-27-32-42(33-28-40)45(49)54-43-34-29-41(39-48)30-35-43/h27-36,39,44H,3-26,37-38H2,1-2H3/b36-31+.
What are the key properties of ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate?
ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate has a molecular weight of 747.07 g/mol, XLogP of 12.84, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl 2-[(E)-2-[4-(4-formylphenoxy)carbonylphenyl]ethenyl]propanedioate is sourced from PubChem (CID 43836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).