butyl octadecanoate;2-octyl-1,2-thiazol-3-one

C33H63NO3S — CID 67824795

IUPACbutyl octadecanoate;2-octyl-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCn1sccc1=O
InChIInChI=1S/C22H44O2.C11H19NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h3-21H2,1-2H3;8,10H,2-7,9H2,1H3
InChIKeyPGDMAVJJEXPOFU-UHFFFAOYSA-N
MW553.94 g/mol
LogP10.86
Rot. Bonds26

About butyl octadecanoate;2-octyl-1,2-thiazol-3-one

butyl octadecanoate;2-octyl-1,2-thiazol-3-one (PubChem CID 67824795) has the molecular formula C33H63NO3S and a molecular weight of 553.94 g/mol. Its IUPAC name is butyl octadecanoate;2-octyl-1,2-thiazol-3-one.

Molecular Properties

Compound Namebutyl octadecanoate;2-octyl-1,2-thiazol-3-one
PubChem CID67824795
Molecular FormulaC33H63NO3S
Molecular Weight553.94 g/mol
Exact Mass553.45
IUPAC Namebutyl octadecanoate;2-octyl-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCn1sccc1=O
InChIInChI=1S/C22H44O2.C11H19NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h3-21H2,1-2H3;8,10H,2-7,9H2,1H3
InChIKeyPGDMAVJJEXPOFU-UHFFFAOYSA-N
XLogP10.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl octadecanoate;2-octyl-1,2-thiazol-3-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

2-heptyl-1,2-thiazol-3-one
CID 12944070
magnesium;2-octyl-1,2-thiazol-3-one;dichloride
CID 172688386
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of butyl octadecanoate;2-octyl-1,2-thiazol-3-one?
The IUPAC name of butyl octadecanoate;2-octyl-1,2-thiazol-3-one (CID 67824795) is butyl octadecanoate;2-octyl-1,2-thiazol-3-one.
What is the SMILES notation for butyl octadecanoate;2-octyl-1,2-thiazol-3-one?
The canonical SMILES for butyl octadecanoate;2-octyl-1,2-thiazol-3-one is CCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCn1sccc1=O.
What is the InChIKey of butyl octadecanoate;2-octyl-1,2-thiazol-3-one?
The InChIKey is PGDMAVJJEXPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C11H19NOS/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h3-21H2,1-2H3;8,10H,2-7,9H2,1H3.
What are the key properties of butyl octadecanoate;2-octyl-1,2-thiazol-3-one?
butyl octadecanoate;2-octyl-1,2-thiazol-3-one has a molecular weight of 553.94 g/mol, XLogP of 10.86, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl octadecanoate;2-octyl-1,2-thiazol-3-one is sourced from PubChem (CID 67824795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).