ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine

C15H27NO — CID 144802236

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine
SMILESC=C/C=C(\C=C)C1(OC)CCN(C)CC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-5-7-12(6-2)13(15-4)8-10-14(3)11-9-13;1-2/h5-7H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;
InChIKeyKTLQTNBTVYNFMU-RRAJOLSVSA-N
MW237.39 g/mol
LogP3.42
Rot. Bonds4

About ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine (PubChem CID 144802236) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine
PubChem CID144802236
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine
SMILESC=C/C=C(\C=C)C1(OC)CCN(C)CC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-5-7-12(6-2)13(15-4)8-10-14(3)11-9-13;1-2/h5-7H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;
InChIKeyKTLQTNBTVYNFMU-RRAJOLSVSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-Fluorocyclohexa-1,5-dien-1-yl)methoxy]-1,4-dimethylpiperidine
CID 144279161
1-[(2-Fluoro-6-methoxycyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 144301902
(4E,6E)-N-ethyl-7-fluoro-3-methoxy-N,3-dimethyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-amine
CID 144635931
4-(4-Fluorocyclohepta-1,3,5-trien-1-yl)-4-methoxy-1-methylpiperidine
CID 144635932
9-Methyl-1-oxa-9-azaspiro[5.5]undec-3-ene
CID 21050545
4-Cyclohepta-1,3,6-trien-1-yl-1-methylpiperidin-4-ol
CID 58361231
8-ethyl-2-methyl-3,4-bis[(Z)-prop-1-enyl]-1-oxa-8-azaspiro[4.5]dec-3-ene
CID 130220142
8-tert-butyl-3,4-bis[(Z)-prop-1-enyl]-1-oxa-8-azaspiro[4.5]dec-3-ene
CID 130220365
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpiperidin-4-ol
CID 134365800
8-Methyl-3-methylidene-4-pentylidene-1-oxa-8-azaspiro[4.5]decane
CID 137428847
(4E)-4-butylidene-8-methyl-3-methylidene-1-oxa-8-azaspiro[4.5]decane
CID 137428979
ethane;4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpiperidin-4-ol
CID 141848831

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine (CID 144802236) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine is C=C/C=C(\C=C)C1(OC)CCN(C)CC1.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine?
The InChIKey is KTLQTNBTVYNFMU-RRAJOLSVSA-N. The full InChI is InChI=1S/C13H21NO.C2H6/c1-5-7-12(6-2)13(15-4)8-10-14(3)11-9-13;1-2/h5-7H,1-2,8-11H2,3-4H3;1-2H3/b12-7+;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine has a molecular weight of 237.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxy-1-methylpiperidine is sourced from PubChem (CID 144802236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).