2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol

C27H57NO — CID 57264356

IUPAC2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol
SMILESCCCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCCC
InChIInChI=1S/C27H57NO/c1-6-10-12-14-16-18-20-22-25(8-3)27(24-29,28-5)26(9-4)23-21-19-17-15-13-11-7-2/h25-26,28-29H,6-24H2,1-5H3
InChIKeyXPODJRBIWKMMFJ-UHFFFAOYSA-N
MW411.76 g/mol
LogP8.27
Rot. Bonds22

About 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol

2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol (PubChem CID 57264356) has the molecular formula C27H57NO and a molecular weight of 411.76 g/mol. Its IUPAC name is 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol.

Molecular Properties

Compound Name2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol
PubChem CID57264356
Molecular FormulaC27H57NO
Molecular Weight411.76 g/mol
Exact Mass411.44
IUPAC Name2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol
SMILESCCCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCCC
InChIInChI=1S/C27H57NO/c1-6-10-12-14-16-18-20-22-25(8-3)27(24-29,28-5)26(9-4)23-21-19-17-15-13-11-7-2/h25-26,28-29H,6-24H2,1-5H3
InChIKeyXPODJRBIWKMMFJ-UHFFFAOYSA-N
XLogP8.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 58.27
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 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol?
The IUPAC name of 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol (CID 57264356) is 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol.
What is the SMILES notation for 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol?
The canonical SMILES for 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol is CCCCCCCCCC(CC)C(CO)(NC)C(CC)CCCCCCCCC.
What is the InChIKey of 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol?
The InChIKey is XPODJRBIWKMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO/c1-6-10-12-14-16-18-20-22-25(8-3)27(24-29,28-5)26(9-4)23-21-19-17-15-13-11-7-2/h25-26,28-29H,6-24H2,1-5H3.
What are the key properties of 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol?
2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol has a molecular weight of 411.76 g/mol, XLogP of 8.27, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-3-yl-3-ethyl-2-(methylamino)dodecan-1-ol is sourced from PubChem (CID 57264356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).