(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

C14H21NO — CID 142099631

IUPAC(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C14H21NO/c1-4-6-12(7-5-2)14(16)13-8-10-15(3)11-9-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+
InChIKeySELFSUMOSQRICD-NFWBANDSSA-N
MW219.33 g/mol
LogP2.59
Rot. Bonds4

About (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (PubChem CID 142099631) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
PubChem CID142099631
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C14H21NO/c1-4-6-12(7-5-2)14(16)13-8-10-15(3)11-9-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+
InChIKeySELFSUMOSQRICD-NFWBANDSSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (CID 142099631) is (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is C=C/C=C(\C=C/C)C(=O)C1CCN(C)CC1.
What is the InChIKey of (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The InChIKey is SELFSUMOSQRICD-NFWBANDSSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-6-12(7-5-2)14(16)13-8-10-15(3)11-9-13/h4-7,13H,1,8-11H2,2-3H3/b7-5-,12-6+.
What are the key properties of (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
(2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-methylpiperidin-4-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is sourced from PubChem (CID 142099631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).