ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate

C12H18O3 — CID 131886050

IUPACethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
SMILESC=CC(O)C/C(C)=C\C=C\C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-11(13)9-10(3)7-6-8-12(14)15-5-2/h4,6-8,11,13H,1,5,9H2,2-3H3/b8-6+,10-7-
InChIKeyYVLAOWDSOYHAHP-ZPNWEIAESA-N
MW210.27 g/mol
LogP1.99
Rot. Bonds6

About ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate

ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate (PubChem CID 131886050) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
PubChem CID131886050
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate
SMILESC=CC(O)C/C(C)=C\C=C\C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-11(13)9-10(3)7-6-8-12(14)15-5-2/h4,6-8,11,13H,1,5,9H2,2-3H3/b8-6+,10-7-
InChIKeyYVLAOWDSOYHAHP-ZPNWEIAESA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.99
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)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
CID 59787433
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E)-7-amino-5-(aminomethyl)hepta-2,4-dienoate
CID 59841428
ethyl 4-hydroxyhex-2-enoate
CID 568162
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate?
The IUPAC name of ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate (CID 131886050) is ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate.
What is the SMILES notation for ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate?
The canonical SMILES for ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate is C=CC(O)C/C(C)=C\C=C\C(=O)OCC.
What is the InChIKey of ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate?
The InChIKey is YVLAOWDSOYHAHP-ZPNWEIAESA-N. The full InChI is InChI=1S/C12H18O3/c1-4-11(13)9-10(3)7-6-8-12(14)15-5-2/h4,6-8,11,13H,1,5,9H2,2-3H3/b8-6+,10-7-.
What are the key properties of ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate?
ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate has a molecular weight of 210.27 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-7-hydroxy-5-methylnona-2,4,8-trienoate is sourced from PubChem (CID 131886050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).