2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol

C42H83NO — CID 57032364

IUPAC2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(N)(CO)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(7-3)42(43,39-44)41(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,40-41,44H,5-20,25-39,43H2,1-4H3
InChIKeyIGXUYLMGSVTXEN-UHFFFAOYSA-N
MW618.13 g/mol
LogP13.80
Rot. Bonds35

About 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol

2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol (PubChem CID 57032364) has the molecular formula C42H83NO and a molecular weight of 618.13 g/mol. Its IUPAC name is 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol.

Molecular Properties

Compound Name2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
PubChem CID57032364
Molecular FormulaC42H83NO
Molecular Weight618.13 g/mol
Exact Mass617.65
IUPAC Name2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
SMILESCCCCCCCCC=CCCCCCCCC(CC)C(N)(CO)C(CC)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(7-3)42(43,39-44)41(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,40-41,44H,5-20,25-39,43H2,1-4H3
InChIKeyIGXUYLMGSVTXEN-UHFFFAOYSA-N
XLogP13.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.13
LogP ≤ 513.80
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

2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol;hydrochloride
CID 21849178
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
CID 22136876
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
2-Amino-2-tetradec-4-enylpropane-1,3-diol
CID 53872959
3-Amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
CID 54021916
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
2-Amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol
CID 54290066
3-Amino-3-octadec-9-en-2-ylpentane-1,5-diol
CID 54328395

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol?
The IUPAC name of 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol (CID 57032364) is 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol.
What is the SMILES notation for 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol?
The canonical SMILES for 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol is CCCCCCCCC=CCCCCCCCC(CC)C(N)(CO)C(CC)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol?
The InChIKey is IGXUYLMGSVTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(7-3)42(43,39-44)41(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,40-41,44H,5-20,25-39,43H2,1-4H3.
What are the key properties of 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol?
2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol has a molecular weight of 618.13 g/mol, XLogP of 13.80, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol is sourced from PubChem (CID 57032364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).