2-octyldodecyl hydrogen carbonate

C21H42O3 — CID 89413986

IUPAC2-octyldodecyl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)O
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyPJTOGRCEOFWYAH-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.58
Rot. Bonds18

About 2-octyldodecyl hydrogen carbonate

2-octyldodecyl hydrogen carbonate (PubChem CID 89413986) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-octyldodecyl hydrogen carbonate.

Molecular Properties

Compound Name2-octyldodecyl hydrogen carbonate
PubChem CID89413986
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-octyldodecyl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)O
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyPJTOGRCEOFWYAH-UHFFFAOYSA-N
XLogP7.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl hydrogen carbonate 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-butyloctyl carbamate
CID 22099120
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyltridecyl acetate
CID 163783668
2-decyltetradecyl propanoate
CID 160958817
2-butyloctyl acetate
CID 87569476
2-propylundecyl acetate
CID 170849319
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl hydrogen carbonate?
The IUPAC name of 2-octyldodecyl hydrogen carbonate (CID 89413986) is 2-octyldodecyl hydrogen carbonate.
What is the SMILES notation for 2-octyldodecyl hydrogen carbonate?
The canonical SMILES for 2-octyldodecyl hydrogen carbonate is CCCCCCCCCCC(CCCCCCCC)COC(=O)O.
What is the InChIKey of 2-octyldodecyl hydrogen carbonate?
The InChIKey is PJTOGRCEOFWYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-7-9-11-12-14-16-18-20(19-24-21(22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 2-octyldodecyl hydrogen carbonate?
2-octyldodecyl hydrogen carbonate has a molecular weight of 342.56 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl hydrogen carbonate is sourced from PubChem (CID 89413986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).