1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol

C35H67NO3 — CID 53340855

IUPAC1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN1CCC(O)CC1)OCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-39-35(33-36-29-27-34(37)28-30-36)38-31-25-23-21-12-10-8-6-4-2/h11,13,15-16,34-35,37H,3-10,12,14,17-33H2,1-2H3/b13-11-,16-15-
InChIKeyBVXMPYDQHTUWCP-DURLKXOLSA-N
MW549.93 g/mol
LogP9.76
Rot. Bonds28

About 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol

1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol (PubChem CID 53340855) has the molecular formula C35H67NO3 and a molecular weight of 549.93 g/mol. Its IUPAC name is 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
PubChem CID53340855
Molecular FormulaC35H67NO3
Molecular Weight549.93 g/mol
Exact Mass549.51
IUPAC Name1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN1CCC(O)CC1)OCCCCCCCCCC
InChIInChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-39-35(33-36-29-27-34(37)28-30-36)38-31-25-23-21-12-10-8-6-4-2/h11,13,15-16,34-35,37H,3-10,12,14,17-33H2,1-2H3/b13-11-,16-15-
InChIKeyBVXMPYDQHTUWCP-DURLKXOLSA-N
XLogP9.76
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
CID 53304085
1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
CID 44515890
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
2-(2-hexoxy-2-octadeca-9,12-dienoxyethyl)isoindole-1,3-dione
CID 67296486
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
1-[2,3-bis(octadeca-9,12-dienoxy)propyl]-4-phenylpiperazine
CID 68662455
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
CID 70904795
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001

Frequently Asked Questions

What is the IUPAC name of 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol (CID 53340855) is 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol is CCCCC/C=C\C/C=C\CCCCCCCCOC(CN1CCC(O)CC1)OCCCCCCCCCC.
What is the InChIKey of 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol?
The InChIKey is BVXMPYDQHTUWCP-DURLKXOLSA-N. The full InChI is InChI=1S/C35H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-39-35(33-36-29-27-34(37)28-30-36)38-31-25-23-21-12-10-8-6-4-2/h11,13,15-16,34-35,37H,3-10,12,14,17-33H2,1-2H3/b13-11-,16-15-.
What are the key properties of 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol?
1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol has a molecular weight of 549.93 g/mol, XLogP of 9.76, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-decoxy-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 53340855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).