1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate

C24H48O2 — CID 171382202

IUPAC1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C24H48O2/c1-4-7-9-11-13-15-17-19-21-23(24(25)26-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3/i3D3,6D2
InChIKeyMGYWXWOXEREMME-SBRIIUNQSA-N
MW373.68 g/mol
LogP8.23
Rot. Bonds21

About 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate

1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate (PubChem CID 171382202) has the molecular formula C24H48O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate
PubChem CID171382202
Molecular FormulaC24H48O2
Molecular Weight373.68 g/mol
Exact Mass373.40
IUPAC Name1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C24H48O2/c1-4-7-9-11-13-15-17-19-21-23(24(25)26-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3/i3D3,6D2
InChIKeyMGYWXWOXEREMME-SBRIIUNQSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate 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

ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate (CID 171382202) is 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate?
The InChIKey is MGYWXWOXEREMME-SBRIIUNQSA-N. The full InChI is InChI=1S/C24H48O2/c1-4-7-9-11-13-15-17-19-21-23(24(25)26-6-3)22-20-18-16-14-12-10-8-5-2/h23H,4-22H2,1-3H3/i3D3,6D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate?
1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate has a molecular weight of 373.68 g/mol, XLogP of 8.23, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate is sourced from PubChem (CID 171382202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).