11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol

C19H33NO — CID 137457153

IUPAC11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol
SMILESC=C(CCC(=C)C(=C)CC(CC)CO)CCC(N)C(=C)C
InChIInChI=1S/C19H33NO/c1-7-18(13-21)12-17(6)16(5)10-8-15(4)9-11-19(20)14(2)3/h18-19,21H,2,4-13,20H2,1,3H3
InChIKeyHEDGQIVUPWFJDT-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.53
Rot. Bonds12

About 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol

11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol (PubChem CID 137457153) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol.

Molecular Properties

Compound Name11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol
PubChem CID137457153
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol
SMILESC=C(CCC(=C)C(=C)CC(CC)CO)CCC(N)C(=C)C
InChIInChI=1S/C19H33NO/c1-7-18(13-21)12-17(6)16(5)10-8-15(4)9-11-19(20)14(2)3/h18-19,21H,2,4-13,20H2,1,3H3
InChIKeyHEDGQIVUPWFJDT-UHFFFAOYSA-N
XLogP4.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol?
The IUPAC name of 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol (CID 137457153) is 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol.
What is the SMILES notation for 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol?
The canonical SMILES for 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol is C=C(CCC(=C)C(=C)CC(CC)CO)CCC(N)C(=C)C.
What is the InChIKey of 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol?
The InChIKey is HEDGQIVUPWFJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-7-18(13-21)12-17(6)16(5)10-8-15(4)9-11-19(20)14(2)3/h18-19,21H,2,4-13,20H2,1,3H3.
What are the key properties of 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol?
11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol has a molecular weight of 291.48 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-2-ethyl-12-methyl-4,5,8-trimethylidenetridec-12-en-1-ol is sourced from PubChem (CID 137457153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).