pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride

C22H30Cl2O2 — CID 91740061

IUPACpentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride
SMILESO=C(Cl)C12C3CCCCC3C(C(=O)Cl)(C3CCCCC31)C1CCCCC12
InChIInChI=1S/C22H30Cl2O2/c23-19(25)21-13-7-1-2-8-14(13)22(20(24)26,17-11-5-3-9-15(17)21)18-12-6-4-10-16(18)21/h13-18H,1-12H2
InChIKeyVIAZUWUMOHFQND-UHFFFAOYSA-N
MW397.39 g/mol
LogP5.94
Rot. Bonds2

About pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride

pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride (PubChem CID 91740061) has the molecular formula C22H30Cl2O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride.

Molecular Properties

Compound Namepentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride
PubChem CID91740061
Molecular FormulaC22H30Cl2O2
Molecular Weight397.39 g/mol
Exact Mass396.16
IUPAC Namepentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride
SMILESO=C(Cl)C12C3CCCCC3C(C(=O)Cl)(C3CCCCC31)C1CCCCC12
InChIInChI=1S/C22H30Cl2O2/c23-19(25)21-13-7-1-2-8-14(13)22(20(24)26,17-11-5-3-9-15(17)21)18-12-6-4-10-16(18)21/h13-18H,1-12H2
InChIKeyVIAZUWUMOHFQND-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride?
The IUPAC name of pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride (CID 91740061) is pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride.
What is the SMILES notation for pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride?
The canonical SMILES for pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride is O=C(Cl)C12C3CCCCC3C(C(=O)Cl)(C3CCCCC31)C1CCCCC12.
What is the InChIKey of pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride?
The InChIKey is VIAZUWUMOHFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2O2/c23-19(25)21-13-7-1-2-8-14(13)22(20(24)26,17-11-5-3-9-15(17)21)18-12-6-4-10-16(18)21/h13-18H,1-12H2.
What are the key properties of pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride?
pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride has a molecular weight of 397.39 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride is sourced from PubChem (CID 91740061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).