3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol

C43H85NO — CID 57269663

IUPAC3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(40-45,44-5)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,41-42,44-45H,6-21,26-40H2,1-5H3
InChIKeyFSRFOILEGGAMTP-UHFFFAOYSA-N
MW632.16 g/mol
LogP14.06
Rot. Bonds36

About 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol

3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol (PubChem CID 57269663) has the molecular formula C43H85NO and a molecular weight of 632.16 g/mol. Its IUPAC name is 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol.

Molecular Properties

Compound Name3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
PubChem CID57269663
Molecular FormulaC43H85NO
Molecular Weight632.16 g/mol
Exact Mass631.66
IUPAC Name3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(40-45,44-5)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,41-42,44-45H,6-21,26-40H2,1-5H3
InChIKeyFSRFOILEGGAMTP-UHFFFAOYSA-N
XLogP14.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 514.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[(2Z,6E)-6-fluorocyclonona-2,6-dien-1-yl]-2-(methylamino)cyclohexan-1-ol
CID 166556145
3-Amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
CID 54021916
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
2-Amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
CID 57032364
(Z)-3-[[[(Z)-2-(2-hydroxyethyl)octadec-9-enyl]amino]methyl]nonadec-10-en-1-ol
CID 87113579
[(Z)-2-(2-amino-3-hydroxypropyl)icos-11-enyl]-dimethyl-[(Z)-octadec-9-enyl]azanium
CID 87687484
(Z)-2-amino-2-[(Z)-octadec-9-enyl]icos-11-en-1-ol
CID 88006922
(Z)-3-ethyl-2-[(Z)-icos-11-en-3-yl]-2-(methylamino)icos-11-en-1-ol
CID 88025530
(9Z,28Z)-18,20-diethyl-19-(methylaminomethyl)heptatriaconta-9,28-dien-19-ol
CID 88201591
(Z)-3-[[(Z)-1-hydroxy-2-methylicos-11-en-3-yl]amino]-2-methylicos-11-en-1-ol
CID 88304720
(Z)-2-[[[(Z)-2-(hydroxymethyl)octadec-9-enyl]amino]methyl]octadec-9-en-1-ol
CID 88697551

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol?
The IUPAC name of 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol (CID 57269663) is 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol.
What is the SMILES notation for 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol?
The canonical SMILES for 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol is CCCCCCCCC=CCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol?
The InChIKey is FSRFOILEGGAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(8-3)43(40-45,44-5)42(9-4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h22-25,41-42,44-45H,6-21,26-40H2,1-5H3.
What are the key properties of 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol?
3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol has a molecular weight of 632.16 g/mol, XLogP of 14.06, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol is sourced from PubChem (CID 57269663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).