(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one

C17H29NO — CID 122496596

IUPAC(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
SMILESCCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C
InChIInChI=1S/C17H29NO/c1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5/h8-9,13-14H,6-7,10-12H2,1-5H3/b9-8+
InChIKeyJMZNTJAMTDRQSN-CMDGGOBGSA-N
MW263.42 g/mol
LogP4.33
Rot. Bonds6

About (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one

(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one (PubChem CID 122496596) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
PubChem CID122496596
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
SMILESCCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C
InChIInChI=1S/C17H29NO/c1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5/h8-9,13-14H,6-7,10-12H2,1-5H3/b9-8+
InChIKeyJMZNTJAMTDRQSN-CMDGGOBGSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The IUPAC name of (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one (CID 122496596) is (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one.
What is the SMILES notation for (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The canonical SMILES for (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one is CCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C.
What is the InChIKey of (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The InChIKey is JMZNTJAMTDRQSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5/h8-9,13-14H,6-7,10-12H2,1-5H3/b9-8+.
What are the key properties of (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one has a molecular weight of 263.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one is sourced from PubChem (CID 122496596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).