ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate

C21H29ClO4 — CID 18981976

IUPACethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
SMILESCCCCCCCC(=O)CCC(C(=O)OCC)C(=O)c1ccccc1Cl
InChIInChI=1S/C21H29ClO4/c1-3-5-6-7-8-11-16(23)14-15-18(21(25)26-4-2)20(24)17-12-9-10-13-19(17)22/h9-10,12-13,18H,3-8,11,14-15H2,1-2H3
InChIKeyIFXZARKXVYTVKC-UHFFFAOYSA-N
MW380.91 g/mol
LogP5.41
Rot. Bonds13

About ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate

ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate (PubChem CID 18981976) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate.

Molecular Properties

Compound Nameethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
PubChem CID18981976
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Nameethyl 2-(2-chlorobenzoyl)-5-oxododecanoate
SMILESCCCCCCCC(=O)CCC(C(=O)OCC)C(=O)c1ccccc1Cl
InChIInChI=1S/C21H29ClO4/c1-3-5-6-7-8-11-16(23)14-15-18(21(25)26-4-2)20(24)17-12-9-10-13-19(17)22/h9-10,12-13,18H,3-8,11,14-15H2,1-2H3
InChIKeyIFXZARKXVYTVKC-UHFFFAOYSA-N
XLogP5.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2,4-dichlorobenzoyl)pentanedioate
CID 10473716
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
2-(2-ethoxycarbonylpentanoyl)benzoic acid
CID 166524347
1-(2-chlorophenyl)decan-2-one
CID 63409482
ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
pentadecan-6-yl 2-chlorobenzoate
CID 531611
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
ethyl 2-(naphthalene-1-carbonyl)hept-6-ynoate
CID 101385144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate?
The IUPAC name of ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate (CID 18981976) is ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate.
What is the SMILES notation for ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate?
The canonical SMILES for ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate is CCCCCCCC(=O)CCC(C(=O)OCC)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate?
The InChIKey is IFXZARKXVYTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-3-5-6-7-8-11-16(23)14-15-18(21(25)26-4-2)20(24)17-12-9-10-13-19(17)22/h9-10,12-13,18H,3-8,11,14-15H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate?
ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate has a molecular weight of 380.91 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorobenzoyl)-5-oxododecanoate is sourced from PubChem (CID 18981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).