2,3-diethylheptadecanedioyl dichloride

C21H38Cl2O2 — CID 87116823

IUPAC2,3-diethylheptadecanedioyl dichloride
SMILESCCC(CCCCCCCCCCCCCC(=O)Cl)C(CC)C(=O)Cl
InChIInChI=1S/C21H38Cl2O2/c1-3-18(19(4-2)21(23)25)16-14-12-10-8-6-5-7-9-11-13-15-17-20(22)24/h18-19H,3-17H2,1-2H3
InChIKeySHQSTMCLSFAYRA-UHFFFAOYSA-N
MW393.44 g/mol
LogP7.64
Rot. Bonds18

About 2,3-diethylheptadecanedioyl dichloride

2,3-diethylheptadecanedioyl dichloride (PubChem CID 87116823) has the molecular formula C21H38Cl2O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2,3-diethylheptadecanedioyl dichloride.

Molecular Properties

Compound Name2,3-diethylheptadecanedioyl dichloride
PubChem CID87116823
Molecular FormulaC21H38Cl2O2
Molecular Weight393.44 g/mol
Exact Mass392.22
IUPAC Name2,3-diethylheptadecanedioyl dichloride
SMILESCCC(CCCCCCCCCCCCCC(=O)Cl)C(CC)C(=O)Cl
InChIInChI=1S/C21H38Cl2O2/c1-3-18(19(4-2)21(23)25)16-14-12-10-8-6-5-7-9-11-13-15-17-20(22)24/h18-19H,3-17H2,1-2H3
InChIKeySHQSTMCLSFAYRA-UHFFFAOYSA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyltetradecanedioyl dichloride
CID 87116546
10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
CID 87233514
2-methyldecanedioyl dichloride
CID 21217366
8-methylhexadecanedioyl dichloride
CID 139686539
2,3-dimethylnonadecanedioyl dichloride
CID 87117742
nonadecanoyl chloride
CID 4250939
dibutyl 2,3-diethylhexadecanedioate
CID 87116360
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
cyclohexane;octanoyl chloride
CID 175478267
3,4-diethylnonanedioic acid
CID 89315714
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963

Frequently Asked Questions

What is the IUPAC name of 2,3-diethylheptadecanedioyl dichloride?
The IUPAC name of 2,3-diethylheptadecanedioyl dichloride (CID 87116823) is 2,3-diethylheptadecanedioyl dichloride.
What is the SMILES notation for 2,3-diethylheptadecanedioyl dichloride?
The canonical SMILES for 2,3-diethylheptadecanedioyl dichloride is CCC(CCCCCCCCCCCCCC(=O)Cl)C(CC)C(=O)Cl.
What is the InChIKey of 2,3-diethylheptadecanedioyl dichloride?
The InChIKey is SHQSTMCLSFAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38Cl2O2/c1-3-18(19(4-2)21(23)25)16-14-12-10-8-6-5-7-9-11-13-15-17-20(22)24/h18-19H,3-17H2,1-2H3.
What are the key properties of 2,3-diethylheptadecanedioyl dichloride?
2,3-diethylheptadecanedioyl dichloride has a molecular weight of 393.44 g/mol, XLogP of 7.64, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylheptadecanedioyl dichloride is sourced from PubChem (CID 87116823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).