ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol

C16H33NO — CID 142138355

IUPACethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol
SMILESC=C/C(=C\CC)C1(O)CCN(C)CC1.CC.CC
InChIInChI=1S/C12H21NO.2C2H6/c1-4-6-11(5-2)12(14)7-9-13(3)10-8-12;2*1-2/h5-6,14H,2,4,7-10H2,1,3H3;2*1-2H3/b11-6+;;
InChIKeyPHILWJMNQBLCNU-QVLKBJGCSA-N
MW255.45 g/mol
LogP4.02
Rot. Bonds3

About ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol

ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol (PubChem CID 142138355) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol
PubChem CID142138355
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Nameethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol
SMILESC=C/C(=C\CC)C1(O)CCN(C)CC1.CC.CC
InChIInChI=1S/C12H21NO.2C2H6/c1-4-6-11(5-2)12(14)7-9-13(3)10-8-12;2*1-2/h5-6,14H,2,4,7-10H2,1,3H3;2*1-2H3/b11-6+;;
InChIKeyPHILWJMNQBLCNU-QVLKBJGCSA-N
XLogP4.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-3-hydroxy-3-methylbut-1-enyl]-1-methylpiperidin-4-ol;hydrochloride
CID 12283011
4-(3-Hydroxy-3-methyl-1-butenyl)-1-methyl-4-piperidinol
CID 12283012
4-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-ol
CID 134365797
1-methyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-4-yl]piperidin-4-ol
CID 143177636
4-[(2Z,4E)-2-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-3-yl]-1-(4-methylpent-4-enyl)piperidin-4-ol
CID 141880083
1-Butyl-4-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-4-ol
CID 162581636
5-[2-(Dibutylamino)ethyl]nona-2,7-dien-5-ol
CID 53742642
4-Cyclohepta-1,3,6-trien-1-yl-1-methylpiperidin-4-ol
CID 58361231
4-Methyl-4-hydroxybenzylpiperidine
CID 69949887
1-[(E)-but-2-en-2-yl]-4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]piperidin-4-ol
CID 89073947
4-ethyl-1-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]piperidin-4-ol
CID 89840395
4-But-2-en-2-yl-1-methylpiperidin-4-ol
CID 91525335

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol?
The IUPAC name of ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol (CID 142138355) is ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol is C=C/C(=C\CC)C1(O)CCN(C)CC1.CC.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol?
The InChIKey is PHILWJMNQBLCNU-QVLKBJGCSA-N. The full InChI is InChI=1S/C12H21NO.2C2H6/c1-4-6-11(5-2)12(14)7-9-13(3)10-8-12;2*1-2/h5-6,14H,2,4,7-10H2,1,3H3;2*1-2H3/b11-6+;;.
What are the key properties of ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol?
ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol has a molecular weight of 255.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 142138355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).