3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one

C13H21NO — CID 123331060

IUPAC3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one
SMILESC=CC=C(C=CC)CCC(NC)C(C)=O
InChIInChI=1S/C13H21NO/c1-5-7-12(8-6-2)9-10-13(14-4)11(3)15/h5-8,13-14H,1,9-10H2,2-4H3
InChIKeyZSAQBZKPVKMNQS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.63
Rot. Bonds7

About 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one

3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one (PubChem CID 123331060) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one.

Molecular Properties

Compound Name3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one
PubChem CID123331060
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one
SMILESC=CC=C(C=CC)CCC(NC)C(C)=O
InChIInChI=1S/C13H21NO/c1-5-7-12(8-6-2)9-10-13(14-4)11(3)15/h5-8,13-14H,1,9-10H2,2-4H3
InChIKeyZSAQBZKPVKMNQS-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-7-fluoro-5-methyl-2-(methylamino)-4-methylideneocta-5,7-dien-3-one
CID 162765642
4-(3,5-Difluorocyclohexa-1,3-dien-1-yl)-3-(methylamino)butan-2-one
CID 163920386
(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one
CID 167334730
(5Z,7Z)-5-ethyl-6-fluoro-3-(prop-1-en-2-ylamino)nona-5,7-dien-4-one
CID 169661442
Octahydroacridin-4-one
CID 132493801
3-Amino-4-(5-fluorocyclopenta-1,3-dien-1-yl)butan-2-one
CID 144111602
2-(propan-2-ylamino)-3,4,5,6-tetrahydro-2H-naphthalen-1-one;hydrobromide
CID 21419385
2-(propan-2-ylamino)-3,4,5,6-tetrahydro-2H-naphthalen-1-one
CID 21419386
(Z)-3-(methylamino)oct-6-en-4-one
CID 53826290
1-(2,5-dihydro-1H-pyrrol-2-yl)nonan-1-one
CID 57166444
(3S,5E,7Z)-3-amino-5-methylnona-5,7-dien-2-one
CID 57972074
(E,4S,5R,6R)-2,5,6-trimethyl-4-(methylamino)dec-8-en-3-one
CID 60126578

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one?
The IUPAC name of 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one (CID 123331060) is 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one.
What is the SMILES notation for 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one?
The canonical SMILES for 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one is C=CC=C(C=CC)CCC(NC)C(C)=O.
What is the InChIKey of 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one?
The InChIKey is ZSAQBZKPVKMNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-7-12(8-6-2)9-10-13(14-4)11(3)15/h5-8,13-14H,1,9-10H2,2-4H3.
What are the key properties of 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one?
3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-6-prop-1-enylnona-6,8-dien-2-one is sourced from PubChem (CID 123331060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).