ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate

C14H22O4 — CID 102338563

IUPACethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate
SMILESCCOC(=O)C(=O)/C=C/C(C)(O)CCC=C(C)C
InChIInChI=1S/C14H22O4/c1-5-18-13(16)12(15)8-10-14(4,17)9-6-7-11(2)3/h7-8,10,17H,5-6,9H2,1-4H3/b10-8+
InChIKeyINGQPMMMTCLSPW-CSKARUKUSA-N
MW254.33 g/mol
LogP2.17
Rot. Bonds7

About ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate

ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate (PubChem CID 102338563) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate.

Molecular Properties

Compound Nameethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate
PubChem CID102338563
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate
SMILESCCOC(=O)C(=O)/C=C/C(C)(O)CCC=C(C)C
InChIInChI=1S/C14H22O4/c1-5-18-13(16)12(15)8-10-14(4,17)9-6-7-11(2)3/h7-8,10,17H,5-6,9H2,1-4H3/b10-8+
InChIKeyINGQPMMMTCLSPW-CSKARUKUSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate
CID 10376016
1-methoxy-3,7-dimethylocta-1,6-dien-3-ol
CID 154089045
1-[(3-hydroxy-3,7-dimethylocta-1,6-dienyl)disulfanyl]-3,7-dimethylocta-1,6-dien-3-ol
CID 139888264
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
CID 23346839
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (E)-6-ethoxy-2-oxohex-3-enoate
CID 125476715

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate?
The IUPAC name of ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate (CID 102338563) is ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate.
What is the SMILES notation for ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate?
The canonical SMILES for ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate is CCOC(=O)C(=O)/C=C/C(C)(O)CCC=C(C)C.
What is the InChIKey of ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate?
The InChIKey is INGQPMMMTCLSPW-CSKARUKUSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-18-13(16)12(15)8-10-14(4,17)9-6-7-11(2)3/h7-8,10,17H,5-6,9H2,1-4H3/b10-8+.
What are the key properties of ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate?
ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate has a molecular weight of 254.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate is sourced from PubChem (CID 102338563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).