ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol

C19H33NO2 — CID 143407533

IUPACethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol
SMILESC=C/C=C\C(=C/C=C)OCCCN1CCC(CO)CC1.CC
InChIInChI=1S/C17H27NO2.C2H6/c1-3-5-8-17(7-4-2)20-14-6-11-18-12-9-16(15-19)10-13-18;1-2/h3-5,7-8,16,19H,1-2,6,9-15H2;1-2H3/b8-5-,17-7+;
InChIKeyOKPGPHSAGIUHPZ-ZDNCLYKUSA-N
MW307.48 g/mol
LogP3.94
Rot. Bonds9

About ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol

ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol (PubChem CID 143407533) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Nameethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol
PubChem CID143407533
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Nameethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol
SMILESC=C/C=C\C(=C/C=C)OCCCN1CCC(CO)CC1.CC
InChIInChI=1S/C17H27NO2.C2H6/c1-3-5-8-17(7-4-2)20-14-6-11-18-12-9-16(15-19)10-13-18;1-2/h3-5,7-8,16,19H,1-2,6,9-15H2;1-2H3/b8-5-,17-7+;
InChIKeyOKPGPHSAGIUHPZ-ZDNCLYKUSA-N
XLogP3.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol?
The IUPAC name of ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol (CID 143407533) is ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol.
What is the SMILES notation for ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol?
The canonical SMILES for ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol is C=C/C=C\C(=C/C=C)OCCCN1CCC(CO)CC1.CC.
What is the InChIKey of ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol?
The InChIKey is OKPGPHSAGIUHPZ-ZDNCLYKUSA-N. The full InChI is InChI=1S/C17H27NO2.C2H6/c1-3-5-8-17(7-4-2)20-14-6-11-18-12-9-16(15-19)10-13-18;1-2/h3-5,7-8,16,19H,1-2,6,9-15H2;1-2H3/b8-5-,17-7+;.
What are the key properties of ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol?
ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol has a molecular weight of 307.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 143407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).