16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid

C31H56O6 — CID 91363722

IUPAC16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid
SMILESCCCCCCCC=CCC(CCCCCCCCC=CCCCC(OC)C(=O)O)CC(OC)C(=O)O
InChIInChI=1S/C31H56O6/c1-4-5-6-7-8-14-17-20-23-27(26-29(37-3)31(34)35)24-21-18-15-12-10-9-11-13-16-19-22-25-28(36-2)30(32)33/h13,16-17,20,27-29H,4-12,14-15,18-19,21-26H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyYVBUJUMJTBZXRF-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.35
Rot. Bonds27

About 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid

16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid (PubChem CID 91363722) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid.

Molecular Properties

Compound Name16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid
PubChem CID91363722
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Name16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid
SMILESCCCCCCCC=CCC(CCCCCCCCC=CCCCC(OC)C(=O)O)CC(OC)C(=O)O
InChIInChI=1S/C31H56O6/c1-4-5-6-7-8-14-17-20-23-27(26-29(37-3)31(34)35)24-21-18-15-12-10-9-11-13-16-19-22-25-28(36-2)30(32)33/h13,16-17,20,27-29H,4-12,14-15,18-19,21-26H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyYVBUJUMJTBZXRF-UHFFFAOYSA-N
XLogP8.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid?
The IUPAC name of 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid (CID 91363722) is 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid.
What is the SMILES notation for 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid?
The canonical SMILES for 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid is CCCCCCCC=CCC(CCCCCCCCC=CCCCC(OC)C(=O)O)CC(OC)C(=O)O.
What is the InChIKey of 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid?
The InChIKey is YVBUJUMJTBZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O6/c1-4-5-6-7-8-14-17-20-23-27(26-29(37-3)31(34)35)24-21-18-15-12-10-9-11-13-16-19-22-25-28(36-2)30(32)33/h13,16-17,20,27-29H,4-12,14-15,18-19,21-26H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid?
16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid has a molecular weight of 524.78 g/mol, XLogP of 8.35, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-dec-2-enyl-2,18-dimethoxynonadec-6-enedioic acid is sourced from PubChem (CID 91363722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).