CID 134899650

C16H20FeO2 — CID 134899650

IUPAC—
SMILESCCOC(=O)C[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15O2.C5H5.Fe/c1-3-13-11(12)8-9(2)10-6-4-5-7-10;1-2-4-5-3-1;/h4-7,9H,3,8H2,1-2H3;1-5H;/t9-;;/m0../s1
InChIKeyMXOASNHLVCNPFP-WWPIYYJJSA-N
MW300.18 g/mol
LogP3.00
Rot. Bonds4

About CID 134899650

CID 134899650 (PubChem CID 134899650) has the molecular formula C16H20FeO2 and a molecular weight of 300.18 g/mol.

Molecular Properties

Compound NameCID 134899650
PubChem CID134899650
Molecular FormulaC16H20FeO2
Molecular Weight300.18 g/mol
Exact Mass300.08
IUPAC Name—
SMILESCCOC(=O)C[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15O2.C5H5.Fe/c1-3-13-11(12)8-9(2)10-6-4-5-7-10;1-2-4-5-3-1;/h4-7,9H,3,8H2,1-2H3;1-5H;/t9-;;/m0../s1
InChIKeyMXOASNHLVCNPFP-WWPIYYJJSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
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ethyl 3-(2,6-dichlorophenyl)butanoate
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ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
CID 174422298
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3-(dimethylamino)butanoate
CID 3020377

Frequently Asked Questions

What is the IUPAC name of CID 134899650?
The IUPAC name of CID 134899650 (CID 134899650) is not available.
What is the SMILES notation for CID 134899650?
The canonical SMILES for CID 134899650 is CCOC(=O)C[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134899650?
The InChIKey is MXOASNHLVCNPFP-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H15O2.C5H5.Fe/c1-3-13-11(12)8-9(2)10-6-4-5-7-10;1-2-4-5-3-1;/h4-7,9H,3,8H2,1-2H3;1-5H;/t9-;;/m0../s1.
What are the key properties of CID 134899650?
CID 134899650 has a molecular weight of 300.18 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899650 is sourced from PubChem (CID 134899650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).