ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine

C23H39NO — CID 143692371

IUPACethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine
SMILESC/C=C(\C=C/CC)c1ccc(OC2CCN(C)CC2)cc1.CC.CC
InChIInChI=1S/C19H27NO.2C2H6/c1-4-6-7-16(5-2)17-8-10-18(11-9-17)21-19-12-14-20(3)15-13-19;2*1-2/h5-11,19H,4,12-15H2,1-3H3;2*1-2H3/b7-6-,16-5+;;
InChIKeyJOOMWUAHEFIAJY-WVSREUJGSA-N
MW345.57 g/mol
LogP6.58
Rot. Bonds5

About ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine

ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine (PubChem CID 143692371) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine.

Molecular Properties

Compound Nameethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine
PubChem CID143692371
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Nameethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine
SMILESC/C=C(\C=C/CC)c1ccc(OC2CCN(C)CC2)cc1.CC.CC
InChIInChI=1S/C19H27NO.2C2H6/c1-4-6-7-16(5-2)17-8-10-18(11-9-17)21-19-12-14-20(3)15-13-19;2*1-2/h5-11,19H,4,12-15H2,1-3H3;2*1-2H3/b7-6-,16-5+;;
InChIKeyJOOMWUAHEFIAJY-WVSREUJGSA-N
XLogP6.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine?
The IUPAC name of ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine (CID 143692371) is ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine.
What is the SMILES notation for ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine?
The canonical SMILES for ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine is C/C=C(\C=C/CC)c1ccc(OC2CCN(C)CC2)cc1.CC.CC.
What is the InChIKey of ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine?
The InChIKey is JOOMWUAHEFIAJY-WVSREUJGSA-N. The full InChI is InChI=1S/C19H27NO.2C2H6/c1-4-6-7-16(5-2)17-8-10-18(11-9-17)21-19-12-14-20(3)15-13-19;2*1-2/h5-11,19H,4,12-15H2,1-3H3;2*1-2H3/b7-6-,16-5+;;.
What are the key properties of ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine?
ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine has a molecular weight of 345.57 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenoxy]-1-methylpiperidine is sourced from PubChem (CID 143692371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).