(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid

C20H30O4 — CID 142985181

IUPAC(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid
SMILESC/C=C\C(=C/C)CCOC(/C=C\C)=C/C=C/C[C@H](OCC)C(=O)O
InChIInChI=1S/C20H30O4/c1-5-11-17(7-3)15-16-24-18(12-6-2)13-9-10-14-19(20(21)22)23-8-4/h5-7,9-13,19H,8,14-16H2,1-4H3,(H,21,22)/b10-9+,11-5-,12-6-,17-7+,18-13+/t19-/m0/s1
InChIKeyMJSLEKMSNDNZEL-BQQFYSLYSA-N
MW334.46 g/mol
LogP4.81
Rot. Bonds12

About (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid

(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid (PubChem CID 142985181) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid.

Molecular Properties

Compound Name(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid
PubChem CID142985181
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid
SMILESC/C=C\C(=C/C)CCOC(/C=C\C)=C/C=C/C[C@H](OCC)C(=O)O
InChIInChI=1S/C20H30O4/c1-5-11-17(7-3)15-16-24-18(12-6-2)13-9-10-14-19(20(21)22)23-8-4/h5-7,9-13,19H,8,14-16H2,1-4H3,(H,21,22)/b10-9+,11-5-,12-6-,17-7+,18-13+/t19-/m0/s1
InChIKeyMJSLEKMSNDNZEL-BQQFYSLYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid with MolForge

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Related Compounds

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Granuloside
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8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
3-(1-Fluoroprop-1-en-2-yl)-8-hydroxy-5-methylidene-2-[(2-methylpropan-2-yl)oxy]octa-3,6-dienoic acid
CID 124033289
2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid
CID 143043804
ethyl (4Z)-2-hydroxy-3-methylidene-6-(trifluoromethoxy)hepta-4,6-dienoate
CID 144272205
(4E,5Z,7E)-7-ethoxy-4-(fluoromethylidene)-2-(propoxymethoxy)deca-5,7-dienoic acid
CID 144351426
(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685
(4Z,6E)-2-(cyclopropylmethoxy)-6-fluoro-3-methylideneocta-4,6-dienoic acid
CID 169893295
5-Hydroxy-methylpyran-2-carboxylic acid
CID 129714535

Frequently Asked Questions

What is the IUPAC name of (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid?
The IUPAC name of (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid (CID 142985181) is (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid.
What is the SMILES notation for (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid?
The canonical SMILES for (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid is C/C=C\C(=C/C)CCOC(/C=C\C)=C/C=C/C[C@H](OCC)C(=O)O.
What is the InChIKey of (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid?
The InChIKey is MJSLEKMSNDNZEL-BQQFYSLYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-11-17(7-3)15-16-24-18(12-6-2)13-9-10-14-19(20(21)22)23-8-4/h5-7,9-13,19H,8,14-16H2,1-4H3,(H,21,22)/b10-9+,11-5-,12-6-,17-7+,18-13+/t19-/m0/s1.
What are the key properties of (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid?
(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid is sourced from PubChem (CID 142985181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).