[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate

C17H17ClO7 — CID 11406013

IUPAC[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)Oc1cc(OC(=O)CCC(C)=O)cc(C(=O)Cl)c1
InChIInChI=1S/C17H17ClO7/c1-10(19)3-5-15(21)24-13-7-12(17(18)23)8-14(9-13)25-16(22)6-4-11(2)20/h7-9H,3-6H2,1-2H3
InChIKeyNWBQUDQKACPTSX-UHFFFAOYSA-N
MW368.77 g/mol
LogP2.61
Rot. Bonds9

About [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate

[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate (PubChem CID 11406013) has the molecular formula C17H17ClO7 and a molecular weight of 368.77 g/mol. Its IUPAC name is [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate.

Molecular Properties

Compound Name[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate
PubChem CID11406013
Molecular FormulaC17H17ClO7
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Name[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)Oc1cc(OC(=O)CCC(C)=O)cc(C(=O)Cl)c1
InChIInChI=1S/C17H17ClO7/c1-10(19)3-5-15(21)24-13-7-12(17(18)23)8-14(9-13)25-16(22)6-4-11(2)20/h7-9H,3-6H2,1-2H3
InChIKeyNWBQUDQKACPTSX-UHFFFAOYSA-N
XLogP2.61
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-carboniodidoyl-5-(methoxymethoxy)phenyl] 4-oxopentanoate
CID 11281202
(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
(4-ethenylphenyl) 4-oxopentanoate
CID 59301728
(3,5-dicarbonochloridoylphenyl) acetate;(E)-hex-3-ene-2,5-diol
CID 131732095
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methyl 3,5-diacetyloxybenzoate
CID 7474700
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768

Frequently Asked Questions

What is the IUPAC name of [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate?
The IUPAC name of [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate (CID 11406013) is [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate.
What is the SMILES notation for [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate?
The canonical SMILES for [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate is CC(=O)CCC(=O)Oc1cc(OC(=O)CCC(C)=O)cc(C(=O)Cl)c1.
What is the InChIKey of [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate?
The InChIKey is NWBQUDQKACPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO7/c1-10(19)3-5-15(21)24-13-7-12(17(18)23)8-14(9-13)25-16(22)6-4-11(2)20/h7-9H,3-6H2,1-2H3.
What are the key properties of [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate?
[3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate has a molecular weight of 368.77 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbonochloridoyl-5-(4-oxopentanoyloxy)phenyl] 4-oxopentanoate is sourced from PubChem (CID 11406013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).