ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid

C21H35NO3 — CID 143686432

IUPACethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C)C(=O)NC(=C/C=C)/C(=C\C)C(=O)O.CC.CC.CC
InChIInChI=1S/C15H17NO3.3C2H6/c1-5-9-11(7-3)14(17)16-13(10-6-2)12(8-4)15(18)19;3*1-2/h5-10H,1-3H2,4H3,(H,16,17)(H,18,19);3*1-2H3/b11-9+,12-8+,13-10+;;;
InChIKeyWZITWECIUOQDIU-OOBOCJHKSA-N
MW349.52 g/mol
LogP5.58
Rot. Bonds7

About ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid

ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid (PubChem CID 143686432) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid
PubChem CID143686432
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Nameethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(\C=C)C(=O)NC(=C/C=C)/C(=C\C)C(=O)O.CC.CC.CC
InChIInChI=1S/C15H17NO3.3C2H6/c1-5-9-11(7-3)14(17)16-13(10-6-2)12(8-4)15(18)19;3*1-2/h5-10H,1-3H2,4H3,(H,16,17)(H,18,19);3*1-2H3/b11-9+,12-8+,13-10+;;;
InChIKeyWZITWECIUOQDIU-OOBOCJHKSA-N
XLogP5.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid?
The IUPAC name of ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid (CID 143686432) is ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid.
What is the SMILES notation for ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid?
The canonical SMILES for ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid is C=C/C=C(\C=C)C(=O)NC(=C/C=C)/C(=C\C)C(=O)O.CC.CC.CC.
What is the InChIKey of ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid?
The InChIKey is WZITWECIUOQDIU-OOBOCJHKSA-N. The full InChI is InChI=1S/C15H17NO3.3C2H6/c1-5-9-11(7-3)14(17)16-13(10-6-2)12(8-4)15(18)19;3*1-2/h5-10H,1-3H2,4H3,(H,16,17)(H,18,19);3*1-2H3/b11-9+,12-8+,13-10+;;;.
What are the key properties of ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid?
ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid has a molecular weight of 349.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-2-ethylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 143686432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).