ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene

C33H65NO — CID 142087458

IUPACethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene
SMILESC=C/C=C(\C=C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.C=CC.CC.CC.CC.CC.CC
InChIInChI=1S/C20H29NO.C3H6.5C2H6/c1-6-10-17(9-4)20(18(11-7-2)12-8-3)22-19-13-15-21(5)16-14-19;1-3-2;5*1-2/h6-12,19-20H,1-2,4,13-16H2,3,5H3;3H,1H2,2H3;5*1-2H3/b12-8-,17-10+,18-11+;;;;;;
InChIKeyUXEDCUWHIPSGOW-WEDFNEBMSA-N
MW491.89 g/mol
LogP10.78
Rot. Bonds8

About ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene

ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene (PubChem CID 142087458) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene.

Molecular Properties

Compound Nameethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene
PubChem CID142087458
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC Nameethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene
SMILESC=C/C=C(\C=C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.C=CC.CC.CC.CC.CC.CC
InChIInChI=1S/C20H29NO.C3H6.5C2H6/c1-6-10-17(9-4)20(18(11-7-2)12-8-3)22-19-13-15-21(5)16-14-19;1-3-2;5*1-2/h6-12,19-20H,1-2,4,13-16H2,3,5H3;3H,1H2,2H3;5*1-2H3/b12-8-,17-10+,18-11+;;;;;;
InChIKeyUXEDCUWHIPSGOW-WEDFNEBMSA-N
XLogP10.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(3Z)-5-(trifluoromethoxymethyl)hexa-1,3,5-trien-2-yl]oxypiperidine
CID 142009799
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxy-1-methylpiperidine
CID 143392129
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
1-[(3Z,5Z)-7-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyocta-3,5-dienyl]-4-[4-[(1E,3Z,5E)-5-methylhepta-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]piperidine
CID 122651439
4-(2-Ethylbut-2-enyl)-2-hexa-2,4-dien-3-ylmorpholine
CID 123822583
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
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
1-(cyclopropylmethyl)-4-[3-[(3E)-penta-1,3-dien-3-yl]cyclohepta-1,2,4,6-tetraen-1-yl]oxypiperidine
CID 139384049
1-Methyl-4-(7-methylcyclohepta-1,3,6-trien-1-yl)oxypiperidine
CID 139541228
1-[2-[4-(3-Methylpentan-3-yl)cyclohexa-2,4-dien-1-yl]oxyethyl]piperidine
CID 141773461
1-[2-(4-Nonylcyclohexa-2,4-dien-1-yl)oxyethyl]piperidine
CID 141773521

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene?
The IUPAC name of ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene (CID 142087458) is ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene.
What is the SMILES notation for ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene?
The canonical SMILES for ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene is C=C/C=C(\C=C)C(OC1CCN(C)CC1)C(/C=C\C)=C/C=C.C=CC.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene?
The InChIKey is UXEDCUWHIPSGOW-WEDFNEBMSA-N. The full InChI is InChI=1S/C20H29NO.C3H6.5C2H6/c1-6-10-17(9-4)20(18(11-7-2)12-8-3)22-19-13-15-21(5)16-14-19;1-3-2;5*1-2/h6-12,19-20H,1-2,4,13-16H2,3,5H3;3H,1H2,2H3;5*1-2H3/b12-8-,17-10+,18-11+;;;;;;.
What are the key properties of ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene?
ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene has a molecular weight of 491.89 g/mol, XLogP of 10.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-yl]oxy-1-methylpiperidine;prop-1-ene is sourced from PubChem (CID 142087458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).