dichloro 3-methylhexanedioate

C7H10Cl2O4 — CID 88838757

IUPACdichloro 3-methylhexanedioate
SMILESCC(CCC(=O)OCl)CC(=O)OCl
InChIInChI=1S/C7H10Cl2O4/c1-5(4-7(11)13-9)2-3-6(10)12-8/h5H,2-4H2,1H3
InChIKeyZXPTXTXZQHPZOT-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.19
Rot. Bonds5

About dichloro 3-methylhexanedioate

dichloro 3-methylhexanedioate (PubChem CID 88838757) has the molecular formula C7H10Cl2O4 and a molecular weight of 229.06 g/mol. Its IUPAC name is dichloro 3-methylhexanedioate.

Molecular Properties

Compound Namedichloro 3-methylhexanedioate
PubChem CID88838757
Molecular FormulaC7H10Cl2O4
Molecular Weight229.06 g/mol
Exact Mass228.00
IUPAC Namedichloro 3-methylhexanedioate
SMILESCC(CCC(=O)OCl)CC(=O)OCl
InChIInChI=1S/C7H10Cl2O4/c1-5(4-7(11)13-9)2-3-6(10)12-8/h5H,2-4H2,1H3
InChIKeyZXPTXTXZQHPZOT-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

chloro 4-chloro-3-methylbutanoate
CID 87670115
dimethyl 4-methylheptanedioate
CID 521222
chloro 4-cyanohexanoate
CID 174347302
chloro butanoate;silver
CID 175006777
diethyl 3-methylheptanedioate
CID 121008602
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
methyl 5-iodo-3-methylpentanoate
CID 19767765
dimethyl 3-methylnonadecanedioate
CID 89439795
bromo 4-methylhexanoate
CID 174730777
3-methylhexanedioic acid;dihydrobromide
CID 172737269
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927

Frequently Asked Questions

What is the IUPAC name of dichloro 3-methylhexanedioate?
The IUPAC name of dichloro 3-methylhexanedioate (CID 88838757) is dichloro 3-methylhexanedioate.
What is the SMILES notation for dichloro 3-methylhexanedioate?
The canonical SMILES for dichloro 3-methylhexanedioate is CC(CCC(=O)OCl)CC(=O)OCl.
What is the InChIKey of dichloro 3-methylhexanedioate?
The InChIKey is ZXPTXTXZQHPZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O4/c1-5(4-7(11)13-9)2-3-6(10)12-8/h5H,2-4H2,1H3.
What are the key properties of dichloro 3-methylhexanedioate?
dichloro 3-methylhexanedioate has a molecular weight of 229.06 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro 3-methylhexanedioate is sourced from PubChem (CID 88838757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).