methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate

C14H17ClO4 — CID 54478231

IUPACmethyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate
SMILESCOC(=O)CCCC#CCC1(Cl)C(=O)CCCC1=O
InChIInChI=1S/C14H17ClO4/c1-19-13(18)9-4-2-3-5-10-14(15)11(16)7-6-8-12(14)17/h2,4,6-10H2,1H3
InChIKeyXNCOJMMRSUMRCR-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.02
Rot. Bonds4

About methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate

methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate (PubChem CID 54478231) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate
PubChem CID54478231
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namemethyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate
SMILESCOC(=O)CCCC#CCC1(Cl)C(=O)CCCC1=O
InChIInChI=1S/C14H17ClO4/c1-19-13(18)9-4-2-3-5-10-14(15)11(16)7-6-8-12(14)17/h2,4,6-10H2,1H3
InChIKeyXNCOJMMRSUMRCR-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
CID 69020340
dimethyl oct-4-ynedioate
CID 10954517
methyl octadec-9-ynoate
CID 534587
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
CID 130408158
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 7-[2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]hept-5-ynoate
CID 69020325
methyl octadec-10-en-5-ynoate
CID 71365129
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871

Frequently Asked Questions

What is the IUPAC name of methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate?
The IUPAC name of methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate (CID 54478231) is methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate.
What is the SMILES notation for methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate?
The canonical SMILES for methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate is COC(=O)CCCC#CCC1(Cl)C(=O)CCCC1=O.
What is the InChIKey of methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate?
The InChIKey is XNCOJMMRSUMRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-19-13(18)9-4-2-3-5-10-14(15)11(16)7-6-8-12(14)17/h2,4,6-10H2,1H3.
What are the key properties of methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate?
methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate has a molecular weight of 284.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate is sourced from PubChem (CID 54478231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).