ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid

C20H28N2O3 — CID 176699921

IUPACethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid
SMILESC=C.C=C/C(=C\C(=C(C)C)C(C(=O)O)=C(C)C)OCc1ccnn1C
InChIInChI=1S/C18H24N2O3.C2H4/c1-7-15(23-11-14-8-9-19-20(14)6)10-16(12(2)3)17(13(4)5)18(21)22;1-2/h7-10H,1,11H2,2-6H3,(H,21,22);1-2H2/b15-10+;
InChIKeySXKSRKDZRUXWDK-GYVLLFFHSA-N
MW344.46 g/mol
LogP4.57
Rot. Bonds7

About ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid

ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid (PubChem CID 176699921) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid.

Molecular Properties

Compound Nameethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid
PubChem CID176699921
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid
SMILESC=C.C=C/C(=C\C(=C(C)C)C(C(=O)O)=C(C)C)OCc1ccnn1C
InChIInChI=1S/C18H24N2O3.C2H4/c1-7-15(23-11-14-8-9-19-20(14)6)10-16(12(2)3)17(13(4)5)18(21)22;1-2/h7-10H,1,11H2,2-6H3,(H,21,22);1-2H2/b15-10+;
InChIKeySXKSRKDZRUXWDK-GYVLLFFHSA-N
XLogP4.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

What is the IUPAC name of ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid?
The IUPAC name of ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid (CID 176699921) is ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid.
What is the SMILES notation for ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid?
The canonical SMILES for ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid is C=C.C=C/C(=C\C(=C(C)C)C(C(=O)O)=C(C)C)OCc1ccnn1C.
What is the InChIKey of ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid?
The InChIKey is SXKSRKDZRUXWDK-GYVLLFFHSA-N. The full InChI is InChI=1S/C18H24N2O3.C2H4/c1-7-15(23-11-14-8-9-19-20(14)6)10-16(12(2)3)17(13(4)5)18(21)22;1-2/h7-10H,1,11H2,2-6H3,(H,21,22);1-2H2/b15-10+;.
What are the key properties of ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid?
ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid has a molecular weight of 344.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(4E)-5-[(2-methylpyrazol-3-yl)methoxy]-2,3-di(propan-2-ylidene)hepta-4,6-dienoic acid is sourced from PubChem (CID 176699921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).