(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one

C11H17NO — CID 163416834

IUPAC(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one
SMILESC#CC/C=C(\CCC)C(=O)CNC
InChIInChI=1S/C11H17NO/c1-4-6-8-10(7-5-2)11(13)9-12-3/h1,8,12H,5-7,9H2,2-3H3/b10-8+
InChIKeyAFCVRFJMZJEMOI-CSKARUKUSA-N
MW179.26 g/mol
LogP1.52
Rot. Bonds6

About (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one

(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one (PubChem CID 163416834) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one.

Molecular Properties

Compound Name(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one
PubChem CID163416834
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one
SMILESC#CC/C=C(\CCC)C(=O)CNC
InChIInChI=1S/C11H17NO/c1-4-6-8-10(7-5-2)11(13)9-12-3/h1,8,12H,5-7,9H2,2-3H3/b10-8+
InChIKeyAFCVRFJMZJEMOI-CSKARUKUSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-2-propylpent-2-enoate
CID 23705024
11-methyl-6-propylidenedodec-1-yn-5-one
CID 123509772
N-methyloct-4-en-7-ynamide
CID 175936352
magnesium bis(2-ethylidenepentanoate)
CID 156698834
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
methyl (2S)-2-[[(E)-2-propylpent-2-enoyl]amino]propanoate
CID 22868060
1-butyl-3-prop-2-ynylurea
CID 14344956
N-methyloct-7-ynamide
CID 175792048
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
3-propylhept-3-en-2-one
CID 537652
(Z)-N-(2-amino-2-oxoethyl)-2-propylpent-2-enamide
CID 10219826
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621

Frequently Asked Questions

What is the IUPAC name of (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one?
The IUPAC name of (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one (CID 163416834) is (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one.
What is the SMILES notation for (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one?
The canonical SMILES for (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one is C#CC/C=C(\CCC)C(=O)CNC.
What is the InChIKey of (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one?
The InChIKey is AFCVRFJMZJEMOI-CSKARUKUSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-6-8-10(7-5-2)11(13)9-12-3/h1,8,12H,5-7,9H2,2-3H3/b10-8+.
What are the key properties of (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one?
(E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methylamino)-3-propylhept-3-en-6-yn-2-one is sourced from PubChem (CID 163416834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).