nonacosa-21,24,27-trienoic acid

C29H52O2 — CID 169276996

IUPACnonacosa-21,24,27-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-3,5-6,8-9H,4,7,10-28H2,1H3,(H,30,31)
InChIKeyXKPYUWNJMHANPF-UHFFFAOYSA-N
MW432.73 g/mol
LogP9.95
Rot. Bonds24

About nonacosa-21,24,27-trienoic acid

nonacosa-21,24,27-trienoic acid (PubChem CID 169276996) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is nonacosa-21,24,27-trienoic acid.

Molecular Properties

Compound Namenonacosa-21,24,27-trienoic acid
PubChem CID169276996
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Namenonacosa-21,24,27-trienoic acid
SMILESCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-3,5-6,8-9H,4,7,10-28H2,1H3,(H,30,31)
InChIKeyXKPYUWNJMHANPF-UHFFFAOYSA-N
XLogP9.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
CID 175736051
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(8Z,11Z,14Z)-nonadeca-8,11,14-trienoic acid
CID 127257850
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
henicosa-15,18-dienoic acid
CID 169277369

Frequently Asked Questions

What is the IUPAC name of nonacosa-21,24,27-trienoic acid?
The IUPAC name of nonacosa-21,24,27-trienoic acid (CID 169276996) is nonacosa-21,24,27-trienoic acid.
What is the SMILES notation for nonacosa-21,24,27-trienoic acid?
The canonical SMILES for nonacosa-21,24,27-trienoic acid is CC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of nonacosa-21,24,27-trienoic acid?
The InChIKey is XKPYUWNJMHANPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-3,5-6,8-9H,4,7,10-28H2,1H3,(H,30,31).
What are the key properties of nonacosa-21,24,27-trienoic acid?
nonacosa-21,24,27-trienoic acid has a molecular weight of 432.73 g/mol, XLogP of 9.95, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosa-21,24,27-trienoic acid is sourced from PubChem (CID 169276996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).