(6-ethyl-22-methyltricosan-6-yl) dodecanoate

C38H76O2 — CID 87847319

IUPAC(6-ethyl-22-methyltricosan-6-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)(CCCCC)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H76O2/c1-6-9-11-12-13-19-23-26-29-33-37(39)40-38(8-3,34-30-10-7-2)35-31-27-24-21-18-16-14-15-17-20-22-25-28-32-36(4)5/h36H,6-35H2,1-5H3
InChIKeyNSZNYOGKBILCDH-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.69
Rot. Bonds32

About (6-ethyl-22-methyltricosan-6-yl) dodecanoate

(6-ethyl-22-methyltricosan-6-yl) dodecanoate (PubChem CID 87847319) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is (6-ethyl-22-methyltricosan-6-yl) dodecanoate.

Molecular Properties

Compound Name(6-ethyl-22-methyltricosan-6-yl) dodecanoate
PubChem CID87847319
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Name(6-ethyl-22-methyltricosan-6-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)(CCCCC)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H76O2/c1-6-9-11-12-13-19-23-26-29-33-37(39)40-38(8-3,34-30-10-7-2)35-31-27-24-21-18-16-14-15-17-20-22-25-28-32-36(4)5/h36H,6-35H2,1-5H3
InChIKeyNSZNYOGKBILCDH-UHFFFAOYSA-N
XLogP13.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6-ethyl-22-methyltricosan-6-yl) dodecanoate 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

3-ethyloctan-3-yl hexadecanoate
CID 141194185
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
3-ethyloctan-3-yl butanoate
CID 154020166
dodecanoyl 16-methylheptadecanoate
CID 141056347
3-(aminomethyl)pentan-3-yl decanoate
CID 87591371
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
18-methylnonadecyl hexanoate
CID 141224770
14-methylpentadecyl henicosanoate
CID 57208181

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-22-methyltricosan-6-yl) dodecanoate?
The IUPAC name of (6-ethyl-22-methyltricosan-6-yl) dodecanoate (CID 87847319) is (6-ethyl-22-methyltricosan-6-yl) dodecanoate.
What is the SMILES notation for (6-ethyl-22-methyltricosan-6-yl) dodecanoate?
The canonical SMILES for (6-ethyl-22-methyltricosan-6-yl) dodecanoate is CCCCCCCCCCCC(=O)OC(CC)(CCCCC)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (6-ethyl-22-methyltricosan-6-yl) dodecanoate?
The InChIKey is NSZNYOGKBILCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-6-9-11-12-13-19-23-26-29-33-37(39)40-38(8-3,34-30-10-7-2)35-31-27-24-21-18-16-14-15-17-20-22-25-28-32-36(4)5/h36H,6-35H2,1-5H3.
What are the key properties of (6-ethyl-22-methyltricosan-6-yl) dodecanoate?
(6-ethyl-22-methyltricosan-6-yl) dodecanoate has a molecular weight of 565.02 g/mol, XLogP of 13.69, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-22-methyltricosan-6-yl) dodecanoate is sourced from PubChem (CID 87847319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).