ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate

C18H32O3 — CID 54045506

IUPACethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
SMILESCCOC(=O)CC(O)C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32O3/c1-6-21-18(20)13-17(19)16(5)12-8-11-15(4)10-7-9-14(2)3/h9,11,16-17,19H,6-8,10,12-13H2,1-5H3
InChIKeyLPHAYLSEDXIPED-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.41
Rot. Bonds10

About ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate

ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate (PubChem CID 54045506) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
PubChem CID54045506
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
SMILESCCOC(=O)CC(O)C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H32O3/c1-6-21-18(20)13-17(19)16(5)12-8-11-15(4)10-7-9-14(2)3/h9,11,16-17,19H,6-8,10,12-13H2,1-5H3
InChIKeyLPHAYLSEDXIPED-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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 (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate?
The IUPAC name of ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate (CID 54045506) is ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate.
What is the SMILES notation for ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate?
The canonical SMILES for ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate is CCOC(=O)CC(O)C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate?
The InChIKey is LPHAYLSEDXIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-21-18(20)13-17(19)16(5)12-8-11-15(4)10-7-9-14(2)3/h9,11,16-17,19H,6-8,10,12-13H2,1-5H3.
What are the key properties of ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate?
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate has a molecular weight of 296.45 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate is sourced from PubChem (CID 54045506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).