(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one

C16H25NO — CID 154930705

IUPAC(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one
SMILESC=C/C(C)=C(C(\C)=C/CC(C)=O)/C1CNC(C)C1
InChIInChI=1S/C16H25NO/c1-6-11(2)16(12(3)7-8-14(5)18)15-9-13(4)17-10-15/h6-7,13,15,17H,1,8-10H2,2-5H3/b12-7-,16-11+
InChIKeyKIEIVWFWQYPQLJ-MZDKLRNXSA-N
MW247.38 g/mol
LogP3.41
Rot. Bonds5

About (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one

(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one (PubChem CID 154930705) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one.

Molecular Properties

Compound Name(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one
PubChem CID154930705
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one
SMILESC=C/C(C)=C(C(\C)=C/CC(C)=O)/C1CNC(C)C1
InChIInChI=1S/C16H25NO/c1-6-11(2)16(12(3)7-8-14(5)18)15-9-13(4)17-10-15/h6-7,13,15,17H,1,8-10H2,2-5H3/b12-7-,16-11+
InChIKeyKIEIVWFWQYPQLJ-MZDKLRNXSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one?
The IUPAC name of (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one (CID 154930705) is (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one.
What is the SMILES notation for (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one?
The canonical SMILES for (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one is C=C/C(C)=C(C(\C)=C/CC(C)=O)/C1CNC(C)C1.
What is the InChIKey of (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one?
The InChIKey is KIEIVWFWQYPQLJ-MZDKLRNXSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-11(2)16(12(3)7-8-14(5)18)15-9-13(4)17-10-15/h6-7,13,15,17H,1,8-10H2,2-5H3/b12-7-,16-11+.
What are the key properties of (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one?
(4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-5,7-dimethyl-6-(5-methylpyrrolidin-3-yl)nona-4,6,8-trien-2-one is sourced from PubChem (CID 154930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).