dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate

C15H23ClO6 — CID 90134052

IUPACdimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
SMILESCOC(=O)CC(=O)C(CCCCCCCl)C(=O)CC(=O)OC
InChIInChI=1S/C15H23ClO6/c1-21-14(19)9-12(17)11(7-5-3-4-6-8-16)13(18)10-15(20)22-2/h11H,3-10H2,1-2H3
InChIKeyHGGNDQICSCLFOM-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.06
Rot. Bonds12

About dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate

dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate (PubChem CID 90134052) has the molecular formula C15H23ClO6 and a molecular weight of 334.80 g/mol. Its IUPAC name is dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate.

Molecular Properties

Compound Namedimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
PubChem CID90134052
Molecular FormulaC15H23ClO6
Molecular Weight334.80 g/mol
Exact Mass334.12
IUPAC Namedimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
SMILESCOC(=O)CC(=O)C(CCCCCCCl)C(=O)CC(=O)OC
InChIInChI=1S/C15H23ClO6/c1-21-14(19)9-12(17)11(7-5-3-4-6-8-16)13(18)10-15(20)22-2/h11H,3-10H2,1-2H3
InChIKeyHGGNDQICSCLFOM-UHFFFAOYSA-N
XLogP2.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 7-chloroheptanoate
CID 529989
methyl 2,8-dichlorooctanoate
CID 175529720
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
methyl 4-chloro(111C)butanoate
CID 11579134
dimethyl 2-dodecylpropanedioate
CID 158514957
5-chloropentyl methyl carbonate
CID 103970733
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 7-chloro-4-sulfanylheptanoate
CID 141060671
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
6-chloro-N-methoxyhexanamide
CID 90073847
methyl 4-chloro-3-oxoheptanoate
CID 139840049
methyl 10-chloro-11-oxoundecanoate
CID 71410947

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate?
The IUPAC name of dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate (CID 90134052) is dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate.
What is the SMILES notation for dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate?
The canonical SMILES for dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate is COC(=O)CC(=O)C(CCCCCCCl)C(=O)CC(=O)OC.
What is the InChIKey of dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate?
The InChIKey is HGGNDQICSCLFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO6/c1-21-14(19)9-12(17)11(7-5-3-4-6-8-16)13(18)10-15(20)22-2/h11H,3-10H2,1-2H3.
What are the key properties of dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate?
dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate has a molecular weight of 334.80 g/mol, XLogP of 2.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate is sourced from PubChem (CID 90134052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).