(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one

C17H27NO2 — CID 156878215

IUPAC(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
SMILESC=C(/C=C\C(=C/C)CC)C(=O)N1CCC(CCO)CC1
InChIInChI=1S/C17H27NO2/c1-4-15(5-2)7-6-14(3)17(20)18-11-8-16(9-12-18)10-13-19/h4,6-7,16,19H,3,5,8-13H2,1-2H3/b7-6-,15-4-
InChIKeyPLRXEKFHOAEXSZ-LPFVQNGZSA-N
MW277.41 g/mol
LogP3.08
Rot. Bonds6

About (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one

(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one (PubChem CID 156878215) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
PubChem CID156878215
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
SMILESC=C(/C=C\C(=C/C)CC)C(=O)N1CCC(CCO)CC1
InChIInChI=1S/C17H27NO2/c1-4-15(5-2)7-6-14(3)17(20)18-11-8-16(9-12-18)10-13-19/h4,6-7,16,19H,3,5,8-13H2,1-2H3/b7-6-,15-4-
InChIKeyPLRXEKFHOAEXSZ-LPFVQNGZSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The IUPAC name of (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one (CID 156878215) is (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one is C=C(/C=C\C(=C/C)CC)C(=O)N1CCC(CCO)CC1.
What is the InChIKey of (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
The InChIKey is PLRXEKFHOAEXSZ-LPFVQNGZSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-15(5-2)7-6-14(3)17(20)18-11-8-16(9-12-18)10-13-19/h4,6-7,16,19H,3,5,8-13H2,1-2H3/b7-6-,15-4-.
What are the key properties of (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one?
(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one is sourced from PubChem (CID 156878215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).