6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol

C19H41NO — CID 90969879

IUPAC6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol
SMILESCCC(C)(CCCC(C)(CO)CCCNC(C)C)C(C)C
InChIInChI=1S/C19H41NO/c1-8-19(7,16(2)3)13-9-11-18(6,15-21)12-10-14-20-17(4)5/h16-17,20-21H,8-15H2,1-7H3
InChIKeyWYSMQUTUKUIWQD-UHFFFAOYSA-N
MW299.54 g/mol
LogP5.01
Rot. Bonds12

About 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol

6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol (PubChem CID 90969879) has the molecular formula C19H41NO and a molecular weight of 299.54 g/mol. Its IUPAC name is 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol.

Molecular Properties

Compound Name6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol
PubChem CID90969879
Molecular FormulaC19H41NO
Molecular Weight299.54 g/mol
Exact Mass299.32
IUPAC Name6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol
SMILESCCC(C)(CCCC(C)(CO)CCCNC(C)C)C(C)C
InChIInChI=1S/C19H41NO/c1-8-19(7,16(2)3)13-9-11-18(6,15-21)12-10-14-20-17(4)5/h16-17,20-21H,8-15H2,1-7H3
InChIKeyWYSMQUTUKUIWQD-UHFFFAOYSA-N
XLogP5.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol?
The IUPAC name of 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol (CID 90969879) is 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol.
What is the SMILES notation for 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol?
The canonical SMILES for 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol is CCC(C)(CCCC(C)(CO)CCCNC(C)C)C(C)C.
What is the InChIKey of 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol?
The InChIKey is WYSMQUTUKUIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO/c1-8-19(7,16(2)3)13-9-11-18(6,15-21)12-10-14-20-17(4)5/h16-17,20-21H,8-15H2,1-7H3.
What are the key properties of 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol?
6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol has a molecular weight of 299.54 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,6,7-trimethyl-2-[3-(propan-2-ylamino)propyl]octan-1-ol is sourced from PubChem (CID 90969879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).