ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate

C22H38O3 — CID 158421482

IUPACethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
SMILESCCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O
InChIInChI=1S/C22H38O3/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23/h7,9,11-18H2,1-6H3
InChIKeyAKPCMGYFMWSHQL-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.71
Rot. Bonds12

About ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate

ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate (PubChem CID 158421482) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate.

Molecular Properties

Compound Nameethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
PubChem CID158421482
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nameethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate
SMILESCCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O
InChIInChI=1S/C22H38O3/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23/h7,9,11-18H2,1-6H3
InChIKeyAKPCMGYFMWSHQL-UHFFFAOYSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 2-acetyl-8-chloro-2-methyloct-7-ynoate
CID 11288395
bis(dec-3-ynyl) 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321422
CID 159952178
CID 159952178
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl 2-acetyl-9-hydroxy-2,10-dimethylundec-7-ynoate
CID 11266450
2-[2-(2,2,6,6-tetramethyl-7-oxooctanoyl)oxyethoxy]ethyl 2,2,6,6-tetramethyl-7-oxooctanoate
CID 118372684
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
propyl 2,2-dimethylhexadecanoate
CID 57107993
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate?
The IUPAC name of ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate (CID 158421482) is ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate.
What is the SMILES notation for ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate?
The canonical SMILES for ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate is CCOC(=O)C(C)(C)CCCCC#CCCCCCC(C)(C)C(C)=O.
What is the InChIKey of ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate?
The InChIKey is AKPCMGYFMWSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23/h7,9,11-18H2,1-6H3.
What are the key properties of ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate?
ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate has a molecular weight of 350.54 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,14,14-tetramethyl-15-oxohexadec-7-ynoate is sourced from PubChem (CID 158421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).