ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene

C19H26O3 — CID 143785797

IUPACethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
SMILESC=C/C=C\C(=C/C)c1cccc(C(=O)O)c1.C=COC.CC
InChIInChI=1S/C14H14O2.C3H6O.C2H6/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15)16;1-3-4-2;1-2/h3-10H,1H2,2H3,(H,15,16);3H,1H2,2H3;1-2H3/b7-5-,11-4+;;
InChIKeyVICVWFJHAJRJEA-RRVAGDDNSA-N
MW302.41 g/mol
LogP5.33
Rot. Bonds5

About ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene

ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene (PubChem CID 143785797) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
PubChem CID143785797
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
SMILESC=C/C=C\C(=C/C)c1cccc(C(=O)O)c1.C=COC.CC
InChIInChI=1S/C14H14O2.C3H6O.C2H6/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15)16;1-3-4-2;1-2/h3-10H,1H2,2H3,(H,15,16);3H,1H2,2H3;1-2H3/b7-5-,11-4+;;
InChIKeyVICVWFJHAJRJEA-RRVAGDDNSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide
CID 167044537
(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium
CID 10808526
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridine
CID 143793777
ethenamine;1-ethyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene;2-methylprop-1-ene;prop-1-ene
CID 142077312
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene?
The IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene (CID 143785797) is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene.
What is the SMILES notation for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene?
The canonical SMILES for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene is C=C/C=C\C(=C/C)c1cccc(C(=O)O)c1.C=COC.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene?
The InChIKey is VICVWFJHAJRJEA-RRVAGDDNSA-N. The full InChI is InChI=1S/C14H14O2.C3H6O.C2H6/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15)16;1-3-4-2;1-2/h3-10H,1H2,2H3,(H,15,16);3H,1H2,2H3;1-2H3/b7-5-,11-4+;;.
What are the key properties of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene?
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene has a molecular weight of 302.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene is sourced from PubChem (CID 143785797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).