3,4-bis(chloromethyl)hexanedioic acid

C8H12Cl2O4 — CID 538332

IUPAC3,4-bis(chloromethyl)hexanedioic acid
SMILESO=C(O)CC(CCl)C(CCl)CC(=O)O
InChIInChI=1S/C8H12Cl2O4/c9-3-5(1-7(11)12)6(4-10)2-8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)
InChIKeyTVMBHTVILREXJO-UHFFFAOYSA-N
MW243.09 g/mol
LogP1.65
Rot. Bonds7

About 3,4-bis(chloromethyl)hexanedioic acid

3,4-bis(chloromethyl)hexanedioic acid (PubChem CID 538332) has the molecular formula C8H12Cl2O4 and a molecular weight of 243.09 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)hexanedioic acid.

Molecular Properties

Compound Name3,4-bis(chloromethyl)hexanedioic acid
PubChem CID538332
Molecular FormulaC8H12Cl2O4
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name3,4-bis(chloromethyl)hexanedioic acid
SMILESO=C(O)CC(CCl)C(CCl)CC(=O)O
InChIInChI=1S/C8H12Cl2O4/c9-3-5(1-7(11)12)6(4-10)2-8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)
InChIKeyTVMBHTVILREXJO-UHFFFAOYSA-N
XLogP1.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
3,4,5-trichloropentanoic acid
CID 56627751
3,4-bis(8-chlorooctyl)hexanedioic acid
CID 89262302
(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
CID 174505230
4-chloro-3-methylsulfanylbutanoic acid
CID 55301643
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
3-(dihydroxymethyl)pentanoic acid
CID 87108659
(2R)-2-bromobutanedioic acid
CID 6995506
5-chloro-3-(hydroxymethyl)pentanoic acid
CID 174605220
4-chloro-3-nitrooxybutanoic acid
CID 22622755
2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(chloromethyl)hexanedioic acid?
The IUPAC name of 3,4-bis(chloromethyl)hexanedioic acid (CID 538332) is 3,4-bis(chloromethyl)hexanedioic acid.
What is the SMILES notation for 3,4-bis(chloromethyl)hexanedioic acid?
The canonical SMILES for 3,4-bis(chloromethyl)hexanedioic acid is O=C(O)CC(CCl)C(CCl)CC(=O)O.
What is the InChIKey of 3,4-bis(chloromethyl)hexanedioic acid?
The InChIKey is TVMBHTVILREXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O4/c9-3-5(1-7(11)12)6(4-10)2-8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3,4-bis(chloromethyl)hexanedioic acid?
3,4-bis(chloromethyl)hexanedioic acid has a molecular weight of 243.09 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)hexanedioic acid is sourced from PubChem (CID 538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).