ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol

C16H29NO2 — CID 145107635

IUPACethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
SMILESC=C/C=C(\C=C)OCCN1CCC(CO)CC1.CC
InChIInChI=1S/C14H23NO2.C2H6/c1-3-5-14(4-2)17-11-10-15-8-6-13(12-16)7-9-15;1-2/h3-5,13,16H,1-2,6-12H2;1-2H3/b14-5+;
InChIKeyNCWYCWSNSGOYFI-OCSIRBNJSA-N
MW267.41 g/mol
LogP2.99
Rot. Bonds7

About ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol

ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol (PubChem CID 145107635) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Nameethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
PubChem CID145107635
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
SMILESC=C/C=C(\C=C)OCCN1CCC(CO)CC1.CC
InChIInChI=1S/C14H23NO2.C2H6/c1-3-5-14(4-2)17-11-10-15-8-6-13(12-16)7-9-15;1-2/h3-5,13,16H,1-2,6-12H2;1-2H3/b14-5+;
InChIKeyNCWYCWSNSGOYFI-OCSIRBNJSA-N
XLogP2.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol?
The IUPAC name of ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol (CID 145107635) is ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol.
What is the SMILES notation for ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol?
The canonical SMILES for ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol is C=C/C=C(\C=C)OCCN1CCC(CO)CC1.CC.
What is the InChIKey of ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol?
The InChIKey is NCWYCWSNSGOYFI-OCSIRBNJSA-N. The full InChI is InChI=1S/C14H23NO2.C2H6/c1-3-5-14(4-2)17-11-10-15-8-6-13(12-16)7-9-15;1-2/h3-5,13,16H,1-2,6-12H2;1-2H3/b14-5+;.
What are the key properties of ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol?
ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol has a molecular weight of 267.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 145107635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).