(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid

C36H68O4 — CID 98118346

IUPAC(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
SMILESCCCCC/C=C\CCC(CCCCCCCC(=O)O)[C@H](CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-16-22-28-34(30-24-18-14-20-26-32-36(39)40)33(27-21-15-10-8-6-4-2)29-23-17-12-13-19-25-31-35(37)38/h11,16,33-34H,3-10,12-15,17-32H2,1-2H3,(H,37,38)(H,39,40)/b16-11-/t33-,34?/m1/s1
InChIKeyAMOKUAKXKXBFIW-GVGNIQKZSA-N
MW564.94 g/mol
LogP11.91
Rot. Bonds32

About (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid

(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid (PubChem CID 98118346) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid.

Molecular Properties

Compound Name(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
PubChem CID98118346
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
SMILESCCCCC/C=C\CCC(CCCCCCCC(=O)O)[C@H](CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-16-22-28-34(30-24-18-14-20-26-32-36(39)40)33(27-21-15-10-8-6-4-2)29-23-17-12-13-19-25-31-35(37)38/h11,16,33-34H,3-10,12-15,17-32H2,1-2H3,(H,37,38)(H,39,40)/b16-11-/t33-,34?/m1/s1
InChIKeyAMOKUAKXKXBFIW-GVGNIQKZSA-N
XLogP11.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.91
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'}

Analyze (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic 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 (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid?
The IUPAC name of (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid (CID 98118346) is (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid.
What is the SMILES notation for (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid?
The canonical SMILES for (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid is CCCCC/C=C\CCC(CCCCCCCC(=O)O)[C@H](CCCCCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid?
The InChIKey is AMOKUAKXKXBFIW-GVGNIQKZSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-11-16-22-28-34(30-24-18-14-20-26-32-36(39)40)33(27-21-15-10-8-6-4-2)29-23-17-12-13-19-25-31-35(37)38/h11,16,33-34H,3-10,12-15,17-32H2,1-2H3,(H,37,38)(H,39,40)/b16-11-/t33-,34?/m1/s1.
What are the key properties of (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid?
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid has a molecular weight of 564.94 g/mol, XLogP of 11.91, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid is sourced from PubChem (CID 98118346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).