29-tetradecanoyloxytriacontanoic acid

C44H86O4 — CID 175500043

IUPAC29-tetradecanoyloxytriacontanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-4-5-6-7-8-24-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-28-31-34-37-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyWLFFBVCAJMHBLB-UHFFFAOYSA-N
MW679.17 g/mol
LogP15.24
Rot. Bonds41

About 29-tetradecanoyloxytriacontanoic acid

29-tetradecanoyloxytriacontanoic acid (PubChem CID 175500043) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 29-tetradecanoyloxytriacontanoic acid.

Molecular Properties

Compound Name29-tetradecanoyloxytriacontanoic acid
PubChem CID175500043
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name29-tetradecanoyloxytriacontanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-4-5-6-7-8-24-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-28-31-34-37-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyWLFFBVCAJMHBLB-UHFFFAOYSA-N
XLogP15.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 515.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
5-pentadecanoyloxyhexanoic acid
CID 138134299
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543

Frequently Asked Questions

What is the IUPAC name of 29-tetradecanoyloxytriacontanoic acid?
The IUPAC name of 29-tetradecanoyloxytriacontanoic acid (CID 175500043) is 29-tetradecanoyloxytriacontanoic acid.
What is the SMILES notation for 29-tetradecanoyloxytriacontanoic acid?
The canonical SMILES for 29-tetradecanoyloxytriacontanoic acid is CCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 29-tetradecanoyloxytriacontanoic acid?
The InChIKey is WLFFBVCAJMHBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-4-5-6-7-8-24-29-32-35-38-41-44(47)48-42(2)39-36-33-30-27-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-28-31-34-37-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46).
What are the key properties of 29-tetradecanoyloxytriacontanoic acid?
29-tetradecanoyloxytriacontanoic acid has a molecular weight of 679.17 g/mol, XLogP of 15.24, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-tetradecanoyloxytriacontanoic acid is sourced from PubChem (CID 175500043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).