ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate

C17H26O3 — CID 139677992

IUPACethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(CO)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-5-20-17(19)12-15(4)9-7-11-16(13-18)10-6-8-14(2)3/h7-9,11-12,18H,5-6,10,13H2,1-4H3
InChIKeyBMBJLZZLVRGEQY-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.72
Rot. Bonds8

About ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate

ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate (PubChem CID 139677992) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate.

Molecular Properties

Compound Nameethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
PubChem CID139677992
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(CO)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-5-20-17(19)12-15(4)9-7-11-16(13-18)10-6-8-14(2)3/h7-9,11-12,18H,5-6,10,13H2,1-4H3
InChIKeyBMBJLZZLVRGEQY-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
CID 139678003
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
CID 22168238
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
CID 163407308
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate?
The IUPAC name of ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate (CID 139677992) is ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate.
What is the SMILES notation for ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate?
The canonical SMILES for ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate is CCOC(=O)C=C(C)C=CC=C(CO)CCC=C(C)C.
What is the InChIKey of ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate?
The InChIKey is BMBJLZZLVRGEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-20-17(19)12-15(4)9-7-11-16(13-18)10-6-8-14(2)3/h7-9,11-12,18H,5-6,10,13H2,1-4H3.
What are the key properties of ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate?
ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate has a molecular weight of 278.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate is sourced from PubChem (CID 139677992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).