1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione

C13H17NO2 — CID 163843994

IUPAC1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione
SMILESC/C=C\C=C/C(C)[C@H](C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO2/c1-4-5-6-7-10(2)11(3)14-12(15)8-9-13(14)16/h4-11H,1-3H3/b5-4-,7-6-/t10?,11-/m0/s1
InChIKeyOOMVJTUKNHTXCD-PVINIVILSA-N
MW219.28 g/mol
LogP2.07
Rot. Bonds4

About 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione

1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione (PubChem CID 163843994) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione
PubChem CID163843994
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione
SMILESC/C=C\C=C/C(C)[C@H](C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO2/c1-4-5-6-7-10(2)11(3)14-12(15)8-9-13(14)16/h4-11H,1-3H3/b5-4-,7-6-/t10?,11-/m0/s1
InChIKeyOOMVJTUKNHTXCD-PVINIVILSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione (CID 163843994) is 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione is C/C=C\C=C/C(C)[C@H](C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione?
The InChIKey is OOMVJTUKNHTXCD-PVINIVILSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-6-7-10(2)11(3)14-12(15)8-9-13(14)16/h4-11H,1-3H3/b5-4-,7-6-/t10?,11-/m0/s1.
What are the key properties of 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione?
1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione has a molecular weight of 219.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4Z,6Z)-3-methylocta-4,6-dien-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 163843994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).