1,11-dichloroundecane-5,7-dione

C11H18Cl2O2 — CID 154391115

IUPAC1,11-dichloroundecane-5,7-dione
SMILESO=C(CCCCCl)CC(=O)CCCCCl
InChIInChI=1S/C11H18Cl2O2/c12-7-3-1-5-10(14)9-11(15)6-2-4-8-13/h1-9H2
InChIKeyQHRDBQVJRNFMHZ-UHFFFAOYSA-N
MW253.17 g/mol
LogP3.33
Rot. Bonds10

About 1,11-dichloroundecane-5,7-dione

1,11-dichloroundecane-5,7-dione (PubChem CID 154391115) has the molecular formula C11H18Cl2O2 and a molecular weight of 253.17 g/mol. Its IUPAC name is 1,11-dichloroundecane-5,7-dione.

Molecular Properties

Compound Name1,11-dichloroundecane-5,7-dione
PubChem CID154391115
Molecular FormulaC11H18Cl2O2
Molecular Weight253.17 g/mol
Exact Mass252.07
IUPAC Name1,11-dichloroundecane-5,7-dione
SMILESO=C(CCCCCl)CC(=O)CCCCCl
InChIInChI=1S/C11H18Cl2O2/c12-7-3-1-5-10(14)9-11(15)6-2-4-8-13/h1-9H2
InChIKeyQHRDBQVJRNFMHZ-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1,15-dichloropentadecan-8-one
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7-chloro-1-fluoroheptan-3-one
CID 57067675
1,10-dichlorodecane-3,8-dione
CID 57043927
1-chloropentacosan-7-one
CID 162712808
12-chlorododecan-6-one
CID 162712835
11-chloroundecan-5-one
CID 162712825
6,8-dioxotridecanedioic acid
CID 59648927
7-chloroheptanoic acid
CID 13188
33-chloro-N-hydroxytritriacontanamide
CID 87686869
30-chloro-N-hydroxytriacontanamide
CID 87686920
14-chloro-N-hydroxytetradecanamide
CID 87682446

Frequently Asked Questions

What is the IUPAC name of 1,11-dichloroundecane-5,7-dione?
The IUPAC name of 1,11-dichloroundecane-5,7-dione (CID 154391115) is 1,11-dichloroundecane-5,7-dione.
What is the SMILES notation for 1,11-dichloroundecane-5,7-dione?
The canonical SMILES for 1,11-dichloroundecane-5,7-dione is O=C(CCCCCl)CC(=O)CCCCCl.
What is the InChIKey of 1,11-dichloroundecane-5,7-dione?
The InChIKey is QHRDBQVJRNFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2O2/c12-7-3-1-5-10(14)9-11(15)6-2-4-8-13/h1-9H2.
What are the key properties of 1,11-dichloroundecane-5,7-dione?
1,11-dichloroundecane-5,7-dione has a molecular weight of 253.17 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dichloroundecane-5,7-dione is sourced from PubChem (CID 154391115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).