(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate

C28H50O3 — CID 163081879

IUPAC(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
SMILESC=CC(C)(O)CCC=C(C)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C28H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(29)31-25-26(3)22-21-24-28(4,30)6-2/h6,13-14,22,30H,2,5,7-12,15-21,23-25H2,1,3-4H3
InChIKeyRVGVZTLQPGXDBI-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.23
Rot. Bonds21

About (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate

(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate (PubChem CID 163081879) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate.

Molecular Properties

Compound Name(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
PubChem CID163081879
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate
SMILESC=CC(C)(O)CCC=C(C)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C28H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(29)31-25-26(3)22-21-24-28(4,30)6-2/h6,13-14,22,30H,2,5,7-12,15-21,23-25H2,1,3-4H3
InChIKeyRVGVZTLQPGXDBI-UHFFFAOYSA-N
XLogP8.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate 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

[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
CID 131841370
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
CID 6325128
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
CID 175771564
CID 175771564
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
2-methylnon-2-enyl propanoate
CID 5066536
[3-(chloromethyl)-3-hydroxy-5-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 141007504
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate?
The IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate (CID 163081879) is (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate.
What is the SMILES notation for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate?
The canonical SMILES for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate is C=CC(C)(O)CCC=C(C)COC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate?
The InChIKey is RVGVZTLQPGXDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(29)31-25-26(3)22-21-24-28(4,30)6-2/h6,13-14,22,30H,2,5,7-12,15-21,23-25H2,1,3-4H3.
What are the key properties of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate?
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate has a molecular weight of 434.71 g/mol, XLogP of 8.23, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) octadec-9-enoate is sourced from PubChem (CID 163081879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).