(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one

C15H25NO — CID 177053925

IUPAC(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
SMILESC=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C
InChIInChI=1S/C15H25NO/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5/h7,11-12H,2,6,8-10H2,1,3-5H3/b14-13+,16-11+
InChIKeyDPDDUJHAPJPEPN-JXZFAPNESA-N
MW235.37 g/mol
LogP3.97
Rot. Bonds8

About (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one

(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one (PubChem CID 177053925) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one.

Molecular Properties

Compound Name(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
PubChem CID177053925
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
SMILESC=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C
InChIInChI=1S/C15H25NO/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5/h7,11-12H,2,6,8-10H2,1,3-5H3/b14-13+,16-11+
InChIKeyDPDDUJHAPJPEPN-JXZFAPNESA-N
XLogP3.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-Chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one
CID 123226002
10-ethenyl-7-methyl-4,5,6,6a,7,10a-hexahydro-1H-2-benzazocin-8-one
CID 123859528
1-[6-ethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepin-3-yl]ethanone
CID 141808853
(3Z,5Z)-5-methylhepta-1,3,5-triene;1-[(1R)-3-methyl-2-(methyliminomethyl)cyclohex-2-en-1-yl]propan-2-one
CID 144010248
(4E)-4-[2-[[(3E,5E,7E,8Z)-3-ethenyl-7-ethylidene-6-methyl-2-propan-2-ylideneundeca-3,5,8,10-tetraenylidene]amino]ethylidene]-6-ethyl-5-methylidenenonan-3-one;methanamine
CID 144072098
2-[(3E)-3-ethylidene-2H-pyridin-5-yl]-1-[(4R)-4-methylcycloheptyl]ethanone
CID 174355349
ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
CID 177053924
3-[(1E,3E,5E,7E)-3,7-dimethyl-9-methyliminonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 132558875
1-[4,5,6-Trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 142530521
1-[(1R)-3-methyl-2-(methyliminomethyl)cyclohex-2-en-1-yl]propan-2-one
CID 144010249
(4E)-4-[2-[[(3E,5E,7E,8Z)-3-ethenyl-7-ethylidene-6-methyl-2-propan-2-ylideneundeca-3,5,8,10-tetraenylidene]amino]ethylidene]-6-ethyl-5-methylidenenonan-3-one
CID 144072099

Frequently Asked Questions

What is the IUPAC name of (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The IUPAC name of (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one (CID 177053925) is (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one.
What is the SMILES notation for (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The canonical SMILES for (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one is C=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C.
What is the InChIKey of (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The InChIKey is DPDDUJHAPJPEPN-JXZFAPNESA-N. The full InChI is InChI=1S/C15H25NO/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5/h7,11-12H,2,6,8-10H2,1,3-5H3/b14-13+,16-11+.
What are the key properties of (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one has a molecular weight of 235.37 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one is sourced from PubChem (CID 177053925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).