nonacos-6-enoic acid

C29H56O2 — CID 169277319

IUPACnonacos-6-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCCCCC(=O)O
InChIInChI=1S/C29H56O2/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/h23-24H,2-22,25-28H2,1H3,(H,30,31)
InChIKeyJRLHCOZWJDLMET-UHFFFAOYSA-N
MW436.77 g/mol
LogP10.40
Rot. Bonds26

About nonacos-6-enoic acid

nonacos-6-enoic acid (PubChem CID 169277319) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is nonacos-6-enoic acid.

Molecular Properties

Compound Namenonacos-6-enoic acid
PubChem CID169277319
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Namenonacos-6-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC=CCCCCC(=O)O
InChIInChI=1S/C29H56O2/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/h23-24H,2-22,25-28H2,1H3,(H,30,31)
InChIKeyJRLHCOZWJDLMET-UHFFFAOYSA-N
XLogP10.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 510.40
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'}

Analyze nonacos-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 nonacos-6-enoic acid?
The IUPAC name of nonacos-6-enoic acid (CID 169277319) is nonacos-6-enoic acid.
What is the SMILES notation for nonacos-6-enoic acid?
The canonical SMILES for nonacos-6-enoic acid is CCCCCCCCCCCCCCCCCCCCCCC=CCCCCC(=O)O.
What is the InChIKey of nonacos-6-enoic acid?
The InChIKey is JRLHCOZWJDLMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/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/h23-24H,2-22,25-28H2,1H3,(H,30,31).
What are the key properties of nonacos-6-enoic acid?
nonacos-6-enoic acid has a molecular weight of 436.77 g/mol, XLogP of 10.40, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nonacos-6-enoic acid is sourced from PubChem (CID 169277319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).