14-octylhexatriaconta-13,23-dienedioic acid

C44H82O4 — CID 54255221

IUPAC14-octylhexatriaconta-13,23-dienedioic acid
SMILESCCCCCCCCC(=CCCCCCCCCCCCC(=O)O)CCCCCCCCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-2-3-4-5-27-32-37-42(39-34-29-24-20-17-18-22-26-31-36-41-44(47)48)38-33-28-23-19-15-13-11-9-7-6-8-10-12-14-16-21-25-30-35-40-43(45)46/h7,9,39H,2-6,8,10-38,40-41H2,1H3,(H,45,46)(H,47,48)
InChIKeyQZOCGVAZNHTHMP-UHFFFAOYSA-N
MW675.14 g/mol
LogP15.09
Rot. Bonds40

About 14-octylhexatriaconta-13,23-dienedioic acid

14-octylhexatriaconta-13,23-dienedioic acid (PubChem CID 54255221) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is 14-octylhexatriaconta-13,23-dienedioic acid.

Molecular Properties

Compound Name14-octylhexatriaconta-13,23-dienedioic acid
PubChem CID54255221
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name14-octylhexatriaconta-13,23-dienedioic acid
SMILESCCCCCCCCC(=CCCCCCCCCCCCC(=O)O)CCCCCCCCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H82O4/c1-2-3-4-5-27-32-37-42(39-34-29-24-20-17-18-22-26-31-36-41-44(47)48)38-33-28-23-19-15-13-11-9-7-6-8-10-12-14-16-21-25-30-35-40-43(45)46/h7,9,39H,2-6,8,10-38,40-41H2,1H3,(H,45,46)(H,47,48)
InChIKeyQZOCGVAZNHTHMP-UHFFFAOYSA-N
XLogP15.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of 14-octylhexatriaconta-13,23-dienedioic acid?
The IUPAC name of 14-octylhexatriaconta-13,23-dienedioic acid (CID 54255221) is 14-octylhexatriaconta-13,23-dienedioic acid.
What is the SMILES notation for 14-octylhexatriaconta-13,23-dienedioic acid?
The canonical SMILES for 14-octylhexatriaconta-13,23-dienedioic acid is CCCCCCCCC(=CCCCCCCCCCCCC(=O)O)CCCCCCCCC=CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-octylhexatriaconta-13,23-dienedioic acid?
The InChIKey is QZOCGVAZNHTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O4/c1-2-3-4-5-27-32-37-42(39-34-29-24-20-17-18-22-26-31-36-41-44(47)48)38-33-28-23-19-15-13-11-9-7-6-8-10-12-14-16-21-25-30-35-40-43(45)46/h7,9,39H,2-6,8,10-38,40-41H2,1H3,(H,45,46)(H,47,48).
What are the key properties of 14-octylhexatriaconta-13,23-dienedioic acid?
14-octylhexatriaconta-13,23-dienedioic acid has a molecular weight of 675.14 g/mol, XLogP of 15.09, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-octylhexatriaconta-13,23-dienedioic acid is sourced from PubChem (CID 54255221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).