3,4-bis(8-chlorooctyl)hexanedioic acid

C22H40Cl2O4 — CID 89262302

IUPAC3,4-bis(8-chlorooctyl)hexanedioic acid
SMILESO=C(O)CC(CCCCCCCCCl)C(CCCCCCCCCl)CC(=O)O
InChIInChI=1S/C22H40Cl2O4/c23-15-11-7-3-1-5-9-13-19(17-21(25)26)20(18-22(27)28)14-10-6-2-4-8-12-16-24/h19-20H,1-18H2,(H,25,26)(H,27,28)
InChIKeyYLYGLOWIMYGCIG-UHFFFAOYSA-N
MW439.46 g/mol
LogP7.11
Rot. Bonds21

About 3,4-bis(8-chlorooctyl)hexanedioic acid

3,4-bis(8-chlorooctyl)hexanedioic acid (PubChem CID 89262302) has the molecular formula C22H40Cl2O4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3,4-bis(8-chlorooctyl)hexanedioic acid.

Molecular Properties

Compound Name3,4-bis(8-chlorooctyl)hexanedioic acid
PubChem CID89262302
Molecular FormulaC22H40Cl2O4
Molecular Weight439.46 g/mol
Exact Mass438.23
IUPAC Name3,4-bis(8-chlorooctyl)hexanedioic acid
SMILESO=C(O)CC(CCCCCCCCCl)C(CCCCCCCCCl)CC(=O)O
InChIInChI=1S/C22H40Cl2O4/c23-15-11-7-3-1-5-9-13-19(17-21(25)26)20(18-22(27)28)14-10-6-2-4-8-12-16-24/h19-20H,1-18H2,(H,25,26)(H,27,28)
InChIKeyYLYGLOWIMYGCIG-UHFFFAOYSA-N
XLogP7.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutyloctadecanoic acid
CID 91161686
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
7-chloroheptanoic acid
CID 13188
(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
2-amino-6-chlorohexanoic acid
CID 14059993
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
CID 87233514
2,3,4,18-tetrachlorooctadecanoic acid
CID 118195492
3,4-diethylnonanedioic acid
CID 89315714
2-(6-chlorohexyl)icosanoic acid
CID 175197991

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(8-chlorooctyl)hexanedioic acid?
The IUPAC name of 3,4-bis(8-chlorooctyl)hexanedioic acid (CID 89262302) is 3,4-bis(8-chlorooctyl)hexanedioic acid.
What is the SMILES notation for 3,4-bis(8-chlorooctyl)hexanedioic acid?
The canonical SMILES for 3,4-bis(8-chlorooctyl)hexanedioic acid is O=C(O)CC(CCCCCCCCCl)C(CCCCCCCCCl)CC(=O)O.
What is the InChIKey of 3,4-bis(8-chlorooctyl)hexanedioic acid?
The InChIKey is YLYGLOWIMYGCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40Cl2O4/c23-15-11-7-3-1-5-9-13-19(17-21(25)26)20(18-22(27)28)14-10-6-2-4-8-12-16-24/h19-20H,1-18H2,(H,25,26)(H,27,28).
What are the key properties of 3,4-bis(8-chlorooctyl)hexanedioic acid?
3,4-bis(8-chlorooctyl)hexanedioic acid has a molecular weight of 439.46 g/mol, XLogP of 7.11, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(8-chlorooctyl)hexanedioic acid is sourced from PubChem (CID 89262302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).