(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

C16H25NO2 — CID 153330467

IUPAC(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1
InChIInChI=1S/C16H25NO2/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3/b6-5-,14-9+
InChIKeyQIQXNJBVOWMHBV-HMLIUESASA-N
MW263.38 g/mol
LogP3.14
Rot. Bonds8

About (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (PubChem CID 153330467) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
PubChem CID153330467
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1
InChIInChI=1S/C16H25NO2/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3/b6-5-,14-9+
InChIKeyQIQXNJBVOWMHBV-HMLIUESASA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The IUPAC name of (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (CID 153330467) is (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.
What is the SMILES notation for (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The canonical SMILES for (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is C=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1.
What is the InChIKey of (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The InChIKey is QIQXNJBVOWMHBV-HMLIUESASA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3/b6-5-,14-9+.
What are the key properties of (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one has a molecular weight of 263.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is sourced from PubChem (CID 153330467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).