ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione

C16H23NO2 — CID 144507908

IUPACethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione
SMILESC=C/C=C\C=C(/C=C)N1C(=O)C=CC1=O.CC.CC
InChIInChI=1S/C12H11NO2.2C2H6/c1-3-5-6-7-10(4-2)13-11(14)8-9-12(13)15;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;
InChIKeyRQPCMBAWTGQQQE-FANFBDPASA-N
MW261.36 g/mol
LogP3.78
Rot. Bonds4

About ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione

ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione (PubChem CID 144507908) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione
PubChem CID144507908
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione
SMILESC=C/C=C\C=C(/C=C)N1C(=O)C=CC1=O.CC.CC
InChIInChI=1S/C12H11NO2.2C2H6/c1-3-5-6-7-10(4-2)13-11(14)8-9-12(13)15;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;
InChIKeyRQPCMBAWTGQQQE-FANFBDPASA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione
CID 143649128
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565229
1-[(3E,5E,7Z,9Z)-2,2-dimethylundeca-3,5,7,9-tetraen-5-yl]pyrrole-2,5-dione
CID 163473490
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione;bis(2-methylpropane);1-phenylpyrrole-2,5-dione
CID 145228319
N-acetyl-N-methylacetamide;ethane;(3Z)-hexa-1,3,5-triene;1-methylpyrrole-2,5-dione
CID 145198488
1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565230
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide
CID 154948787
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
1-[3-(2,5-dioxopyrrol-1-yl)but-3-enyl]pyrrole-2,5-dione;formaldehyde
CID 160814240
1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
CID 162436643
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565223

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione?
The IUPAC name of ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione (CID 144507908) is ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione?
The canonical SMILES for ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione is C=C/C=C\C=C(/C=C)N1C(=O)C=CC1=O.CC.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione?
The InChIKey is RQPCMBAWTGQQQE-FANFBDPASA-N. The full InChI is InChI=1S/C12H11NO2.2C2H6/c1-3-5-6-7-10(4-2)13-11(14)8-9-12(13)15;2*1-2/h3-9H,1-2H2;2*1-2H3/b6-5-,10-7+;;.
What are the key properties of ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione?
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione has a molecular weight of 261.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 144507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).