(5E,9E,23E)-nonacosa-5,9,23-trienoic acid

C29H52O2 — CID 15613193

IUPAC(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
SMILESCCCCC/C=C/CCCCCCCCCCCC/C=C/CC/C=C/CCCC(=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/h6-7,20-21,24-25H,2-5,8-19,22-23,26-28H2,1H3,(H,30,31)/b7-6+,21-20+,25-24+
InChIKeyABIWRWMUWLVFEI-HMHKFBTMSA-N
MW432.73 g/mol
LogP9.95
Rot. Bonds24

About (5E,9E,23E)-nonacosa-5,9,23-trienoic acid

(5E,9E,23E)-nonacosa-5,9,23-trienoic acid (PubChem CID 15613193) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is (5E,9E,23E)-nonacosa-5,9,23-trienoic acid.

Molecular Properties

Compound Name(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
PubChem CID15613193
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
SMILESCCCCC/C=C/CCCCCCCCCCCC/C=C/CC/C=C/CCCC(=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/h6-7,20-21,24-25H,2-5,8-19,22-23,26-28H2,1H3,(H,30,31)/b7-6+,21-20+,25-24+
InChIKeyABIWRWMUWLVFEI-HMHKFBTMSA-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

(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
icosa-5,10,14-trienoic acid
CID 162425903
(6Z,10Z)-octadeca-6,10-dienoic acid
CID 87830087
(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
CID 100915751
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832

Frequently Asked Questions

What is the IUPAC name of (5E,9E,23E)-nonacosa-5,9,23-trienoic acid?
The IUPAC name of (5E,9E,23E)-nonacosa-5,9,23-trienoic acid (CID 15613193) is (5E,9E,23E)-nonacosa-5,9,23-trienoic acid.
What is the SMILES notation for (5E,9E,23E)-nonacosa-5,9,23-trienoic acid?
The canonical SMILES for (5E,9E,23E)-nonacosa-5,9,23-trienoic acid is CCCCC/C=C/CCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O.
What is the InChIKey of (5E,9E,23E)-nonacosa-5,9,23-trienoic acid?
The InChIKey is ABIWRWMUWLVFEI-HMHKFBTMSA-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/h6-7,20-21,24-25H,2-5,8-19,22-23,26-28H2,1H3,(H,30,31)/b7-6+,21-20+,25-24+.
What are the key properties of (5E,9E,23E)-nonacosa-5,9,23-trienoic acid?
(5E,9E,23E)-nonacosa-5,9,23-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 (5E,9E,23E)-nonacosa-5,9,23-trienoic acid is sourced from PubChem (CID 15613193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).