octyl 2-butyldocosanoate

C34H68O2 — CID 174740469

IUPACoctyl 2-butyldocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C34H68O2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31-33(30-9-6-3)34(35)36-32-29-27-13-11-8-5-2/h33H,4-32H2,1-3H3
InChIKeyOKPQSSZZYRJABU-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.13
Rot. Bonds30

About octyl 2-butyldocosanoate

octyl 2-butyldocosanoate (PubChem CID 174740469) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is octyl 2-butyldocosanoate.

Molecular Properties

Compound Nameoctyl 2-butyldocosanoate
PubChem CID174740469
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nameoctyl 2-butyldocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C34H68O2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31-33(30-9-6-3)34(35)36-32-29-27-13-11-8-5-2/h33H,4-32H2,1-3H3
InChIKeyOKPQSSZZYRJABU-UHFFFAOYSA-N
XLogP12.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 2-butyldocosanoate 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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
germane;pentyl 2-pentylheptanoate
CID 173457558
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
6-aminohexyl 2-hexyloctanoate
CID 176644793

Frequently Asked Questions

What is the IUPAC name of octyl 2-butyldocosanoate?
The IUPAC name of octyl 2-butyldocosanoate (CID 174740469) is octyl 2-butyldocosanoate.
What is the SMILES notation for octyl 2-butyldocosanoate?
The canonical SMILES for octyl 2-butyldocosanoate is CCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-butyldocosanoate?
The InChIKey is OKPQSSZZYRJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31-33(30-9-6-3)34(35)36-32-29-27-13-11-8-5-2/h33H,4-32H2,1-3H3.
What are the key properties of octyl 2-butyldocosanoate?
octyl 2-butyldocosanoate has a molecular weight of 508.92 g/mol, XLogP of 12.13, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-butyldocosanoate is sourced from PubChem (CID 174740469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).