3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one

C56H104O2 — CID 171600329

IUPAC3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one
SMILESC=C(CCCCCCCCC(=O)CCCCCC(CC)C(=C)C)CCCCOCCC(C)C(=C)CCCCCCCCCCCCCCCCC(=C)CC(CC)CC
InChIInChI=1S/C56H104O2/c1-10-54(11-2)48-51(7)40-31-26-21-19-17-15-13-14-16-18-20-22-27-32-41-52(8)53(9)45-47-58-46-37-36-39-50(6)38-30-25-23-24-28-34-43-56(57)44-35-29-33-42-55(12-3)49(4)5/h53-55H,4,6-8,10-48H2,1-3,5,9H3
InChIKeyUDOONRJMFAYXJP-UHFFFAOYSA-N
MW809.45 g/mol
LogP19.18
Rot. Bonds47

About 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one

3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one (PubChem CID 171600329) has the molecular formula C56H104O2 and a molecular weight of 809.45 g/mol. Its IUPAC name is 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one.

Molecular Properties

Compound Name3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one
PubChem CID171600329
Molecular FormulaC56H104O2
Molecular Weight809.45 g/mol
Exact Mass808.80
IUPAC Name3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one
SMILESC=C(CCCCCCCCC(=O)CCCCCC(CC)C(=C)C)CCCCOCCC(C)C(=C)CCCCCCCCCCCCCCCCC(=C)CC(CC)CC
InChIInChI=1S/C56H104O2/c1-10-54(11-2)48-51(7)40-31-26-21-19-17-15-13-14-16-18-20-22-27-32-41-52(8)53(9)45-47-58-46-37-36-39-50(6)38-30-25-23-24-28-34-43-56(57)44-35-29-33-42-55(12-3)49(4)5/h53-55H,4,6-8,10-48H2,1-3,5,9H3
InChIKeyUDOONRJMFAYXJP-UHFFFAOYSA-N
XLogP19.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.45
LogP ≤ 519.18
H-Bond Donors ≤ 50
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 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one 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

[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
[(1R,2R,5R,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508213
[(1R,2R,5R,7R,8R,12R)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508214
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 163046380
Ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265618
Methyl 17-methyl-trans-4,5-methylenenonadecanoate
CID 129854162
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
CID 10586941
cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
CID 10660421
3-(2-Methylprop-2-enyl)-oxacycloundecane-2,5-dione
CID 85754914
(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one
CID 5319397
Ethyl 2,6,8-trimethyl-4-methylideneundecanoate
CID 15332456
2-Decylhexadecyl undec-10-enoate
CID 20195357

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one?
The IUPAC name of 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one (CID 171600329) is 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one.
What is the SMILES notation for 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one?
The canonical SMILES for 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one is C=C(CCCCCCCCC(=O)CCCCCC(CC)C(=C)C)CCCCOCCC(C)C(=C)CCCCCCCCCCCCCCCCC(=C)CC(CC)CC.
What is the InChIKey of 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one?
The InChIKey is UDOONRJMFAYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H104O2/c1-10-54(11-2)48-51(7)40-31-26-21-19-17-15-13-14-16-18-20-22-27-32-41-52(8)53(9)45-47-58-46-37-36-39-50(6)38-30-25-23-24-28-34-43-56(57)44-35-29-33-42-55(12-3)49(4)5/h53-55H,4,6-8,10-48H2,1-3,5,9H3.
What are the key properties of 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one?
3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one has a molecular weight of 809.45 g/mol, XLogP of 19.18, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-22-(23-ethyl-3-methyl-4,21-dimethylidenepentacosoxy)-2-methyl-18-methylidenedocos-1-en-9-one is sourced from PubChem (CID 171600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).