ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate

C17H30O5 — CID 15254807

IUPACethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate
SMILESC=C(CCCC(O)CCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H30O5/c1-6-21-15(19)13(2)9-7-10-14(18)11-8-12-22-16(20)17(3,4)5/h14,18H,2,6-12H2,1,3-5H3
InChIKeyVUPXOKCNTJSIGC-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.01
Rot. Bonds10

About ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate

ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate (PubChem CID 15254807) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate.

Molecular Properties

Compound Nameethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate
PubChem CID15254807
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate
SMILESC=C(CCCC(O)CCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H30O5/c1-6-21-15(19)13(2)9-7-10-14(18)11-8-12-22-16(20)17(3,4)5/h14,18H,2,6-12H2,1,3-5H3
InChIKeyVUPXOKCNTJSIGC-UHFFFAOYSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 23757109
Ethyl 2-methylenetridecanoate
CID 13661680
ethyl (7R)-7-hydroxy-2-methylidenedodecanoate
CID 15258413
Methyl 3-hydroxy-2-methylideneoctanoate
CID 10976204
11-Methacryloyloxy-undecanoic acid
CID 19348965
Pantheric acid E
CID 170990539
Pantheric acid F
CID 170990540
Ethyl 2-(2-hydroxypentyl)acrylate
CID 10921239
Nonanoic acid, 3-hydroxy-2-methylene-, methyl ester
CID 11171640
Methyl 3-hydroxy-2-methylidenedecanoate
CID 11424438
Ethyl 4-methoxy-2-methylideneoctanoate
CID 12554876
Ethyl 4-hydroxy-2-methylidenehexanoate
CID 13679445

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate?
The IUPAC name of ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate (CID 15254807) is ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate.
What is the SMILES notation for ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate?
The canonical SMILES for ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate is C=C(CCCC(O)CCCOC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate?
The InChIKey is VUPXOKCNTJSIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-21-15(19)13(2)9-7-10-14(18)11-8-12-22-16(20)17(3,4)5/h14,18H,2,6-12H2,1,3-5H3.
What are the key properties of ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate?
ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate has a molecular weight of 314.42 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methylidenenonanoate is sourced from PubChem (CID 15254807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).