ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene

C20H37NO3 — CID 142844787

IUPACethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene
SMILESC=C/C=C\C=C\CCC.CC.CCC(=O)OC.CN1CCCC1=O
InChIInChI=1S/C9H14.C5H9NO.C4H8O2.C2H6/c1-3-5-7-9-8-6-4-2;1-6-4-2-3-5(6)7;1-3-4(5)6-2;1-2/h3,5,7-9H,1,4,6H2,2H3;2-4H2,1H3;3H2,1-2H3;1-2H3/b7-5-,9-8+;;;
InChIKeyOMQJWBBCSBUBPU-RGKZBXETSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds5

About ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene

ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene (PubChem CID 142844787) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene.

Molecular Properties

Compound Nameethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene
PubChem CID142844787
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nameethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene
SMILESC=C/C=C\C=C\CCC.CC.CCC(=O)OC.CN1CCCC1=O
InChIInChI=1S/C9H14.C5H9NO.C4H8O2.C2H6/c1-3-5-7-9-8-6-4-2;1-6-4-2-3-5(6)7;1-3-4(5)6-2;1-2/h3,5,7-9H,1,4,6H2,2H3;2-4H2,1H3;3H2,1-2H3;1-2H3/b7-5-,9-8+;;;
InChIKeyOMQJWBBCSBUBPU-RGKZBXETSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
CID 168981359
Methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
CID 169219029

Frequently Asked Questions

What is the IUPAC name of ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene?
The IUPAC name of ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene (CID 142844787) is ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene.
What is the SMILES notation for ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene?
The canonical SMILES for ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene is C=C/C=C\C=C\CCC.CC.CCC(=O)OC.CN1CCCC1=O.
What is the InChIKey of ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene?
The InChIKey is OMQJWBBCSBUBPU-RGKZBXETSA-N. The full InChI is InChI=1S/C9H14.C5H9NO.C4H8O2.C2H6/c1-3-5-7-9-8-6-4-2;1-6-4-2-3-5(6)7;1-3-4(5)6-2;1-2/h3,5,7-9H,1,4,6H2,2H3;2-4H2,1H3;3H2,1-2H3;1-2H3/b7-5-,9-8+;;;.
What are the key properties of ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene?
ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene has a molecular weight of 339.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene is sourced from PubChem (CID 142844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).