ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione

C21H33NO3 — CID 153330323

IUPACethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione
SMILESC=C(C)C(=C/C)/C(=C\C=C/C)C(C)=O.CC.CC1CCC(=O)NC1=O
InChIInChI=1S/C13H18O.C6H9NO2.C2H6/c1-6-8-9-13(11(5)14)12(7-2)10(3)4;1-4-2-3-5(8)7-6(4)9;1-2/h6-9H,3H2,1-2,4-5H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b8-6-,12-7-,13-9-;;
InChIKeyIBEHTCYWNIXPNN-FKRSCSTMSA-N
MW347.50 g/mol
LogP4.69
Rot. Bonds4

About ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione

ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione (PubChem CID 153330323) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Nameethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione
PubChem CID153330323
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione
SMILESC=C(C)C(=C/C)/C(=C\C=C/C)C(C)=O.CC.CC1CCC(=O)NC1=O
InChIInChI=1S/C13H18O.C6H9NO2.C2H6/c1-6-8-9-13(11(5)14)12(7-2)10(3)4;1-4-2-3-5(8)7-6(4)9;1-2/h6-9H,3H2,1-2,4-5H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b8-6-,12-7-,13-9-;;
InChIKeyIBEHTCYWNIXPNN-FKRSCSTMSA-N
XLogP4.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione?
The IUPAC name of ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione (CID 153330323) is ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione.
What is the SMILES notation for ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione?
The canonical SMILES for ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione is C=C(C)C(=C/C)/C(=C\C=C/C)C(C)=O.CC.CC1CCC(=O)NC1=O.
What is the InChIKey of ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione?
The InChIKey is IBEHTCYWNIXPNN-FKRSCSTMSA-N. The full InChI is InChI=1S/C13H18O.C6H9NO2.C2H6/c1-6-8-9-13(11(5)14)12(7-2)10(3)4;1-4-2-3-5(8)7-6(4)9;1-2/h6-9H,3H2,1-2,4-5H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b8-6-,12-7-,13-9-;;.
What are the key properties of ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione?
ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione has a molecular weight of 347.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione is sourced from PubChem (CID 153330323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).