ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate

C27H50O4 — CID 58421162

IUPACethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
SMILESCCCCCCCCCC(=O)CCCCC[C@H](CC(=O)CCCCCC)C(=O)OCC
InChIInChI=1S/C27H50O4/c1-4-7-9-11-12-13-17-20-25(28)21-18-14-15-19-24(27(30)31-6-3)23-26(29)22-16-10-8-5-2/h24H,4-23H2,1-3H3/t24-/m1/s1
InChIKeyQMTKGHYGGQCREE-XMMPIXPASA-N
MW438.69 g/mol
LogP7.76
Rot. Bonds23

About ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate

ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate (PubChem CID 58421162) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate.

Molecular Properties

Compound Nameethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
PubChem CID58421162
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Nameethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
SMILESCCCCCCCCCC(=O)CCCCC[C@H](CC(=O)CCCCCC)C(=O)OCC
InChIInChI=1S/C27H50O4/c1-4-7-9-11-12-13-17-20-25(28)21-18-14-15-19-24(27(30)31-6-3)23-26(29)22-16-10-8-5-2/h24H,4-23H2,1-3H3/t24-/m1/s1
InChIKeyQMTKGHYGGQCREE-XMMPIXPASA-N
XLogP7.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 160643442
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CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
3-pentyltridecane-2,5-dione
CID 54152418
methyl 4-oxo-2-propyltridecanoate
CID 123983660
ethyl 2-ethyldocosanoate
CID 175304380
ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
CID 158137325
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
23-dodecylpentatriacontan-12-one
CID 140659228
ethyl 3-butanoylnonanoate
CID 18322309

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate?
The IUPAC name of ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate (CID 58421162) is ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate.
What is the SMILES notation for ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate?
The canonical SMILES for ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate is CCCCCCCCCC(=O)CCCCC[C@H](CC(=O)CCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate?
The InChIKey is QMTKGHYGGQCREE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H50O4/c1-4-7-9-11-12-13-17-20-25(28)21-18-14-15-19-24(27(30)31-6-3)23-26(29)22-16-10-8-5-2/h24H,4-23H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate?
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate has a molecular weight of 438.69 g/mol, XLogP of 7.76, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate is sourced from PubChem (CID 58421162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).