hexane-1,6-diol;hexanedioyl dichloride

C12H22Cl2O4 — CID 86756475

IUPAChexane-1,6-diol;hexanedioyl dichloride
SMILESO=C(Cl)CCCCC(=O)Cl.OCCCCCCO
InChIInChI=1S/C6H8Cl2O2.C6H14O2/c7-5(9)3-1-2-4-6(8)10;7-5-3-1-2-4-6-8/h1-4H2;7-8H,1-6H2
InChIKeyJQWUYGOOXSOHPQ-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.61
Rot. Bonds10

About hexane-1,6-diol;hexanedioyl dichloride

hexane-1,6-diol;hexanedioyl dichloride (PubChem CID 86756475) has the molecular formula C12H22Cl2O4 and a molecular weight of 301.21 g/mol. Its IUPAC name is hexane-1,6-diol;hexanedioyl dichloride.

Molecular Properties

Compound Namehexane-1,6-diol;hexanedioyl dichloride
PubChem CID86756475
Molecular FormulaC12H22Cl2O4
Molecular Weight301.21 g/mol
Exact Mass300.09
IUPAC Namehexane-1,6-diol;hexanedioyl dichloride
SMILESO=C(Cl)CCCCC(=O)Cl.OCCCCCCO
InChIInChI=1S/C6H8Cl2O2.C6H14O2/c7-5(9)3-1-2-4-6(8)10;7-5-3-1-2-4-6-8/h1-4H2;7-8H,1-6H2
InChIKeyJQWUYGOOXSOHPQ-UHFFFAOYSA-N
XLogP2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-hydroxyhexanoyl chloride
CID 87077852
1,11-dihydroxyundecan-6-one
CID 14015246
nonadecanoyl chloride
CID 4250939
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
31-hydroxyhentriacontanoic acid
CID 71339995
38-hydroxyoctatriacontanoic acid
CID 18981443
6-hydroxyhexanamide
CID 11815390
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
10-hydroxydecanoic acid
CID 138734563
18-hydroxyoctadecanamide
CID 54261687
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
30-hydroxytriacontanoate
CID 71768153

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;hexanedioyl dichloride?
The IUPAC name of hexane-1,6-diol;hexanedioyl dichloride (CID 86756475) is hexane-1,6-diol;hexanedioyl dichloride.
What is the SMILES notation for hexane-1,6-diol;hexanedioyl dichloride?
The canonical SMILES for hexane-1,6-diol;hexanedioyl dichloride is O=C(Cl)CCCCC(=O)Cl.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;hexanedioyl dichloride?
The InChIKey is JQWUYGOOXSOHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2.C6H14O2/c7-5(9)3-1-2-4-6(8)10;7-5-3-1-2-4-6-8/h1-4H2;7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;hexanedioyl dichloride?
hexane-1,6-diol;hexanedioyl dichloride has a molecular weight of 301.21 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;hexanedioyl dichloride is sourced from PubChem (CID 86756475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).