2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol

C27H53NO — CID 155347541

IUPAC2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol
SMILESC=C(NCCO)C(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=C)CC)C(C)(C)C
InChIInChI=1S/C27H53NO/c1-15-20(2)27(14,19-23(4,5)6)26(12,13)25(10,11)18-22(24(7,8)9)21(3)28-16-17-29/h22,28-29H,2-3,15-19H2,1,4-14H3
InChIKeyCAAGQYKBNFMRQP-UHFFFAOYSA-N
MW407.73 g/mol
LogP7.60
Rot. Bonds11

About 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol

2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol (PubChem CID 155347541) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol
PubChem CID155347541
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol
SMILESC=C(NCCO)C(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=C)CC)C(C)(C)C
InChIInChI=1S/C27H53NO/c1-15-20(2)27(14,19-23(4,5)6)26(12,13)25(10,11)18-22(24(7,8)9)21(3)28-16-17-29/h22,28-29H,2-3,15-19H2,1,4-14H3
InChIKeyCAAGQYKBNFMRQP-UHFFFAOYSA-N
XLogP7.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol?
The IUPAC name of 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol (CID 155347541) is 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol.
What is the SMILES notation for 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol?
The canonical SMILES for 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol is C=C(NCCO)C(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C)C(=C)CC)C(C)(C)C.
What is the InChIKey of 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol?
The InChIKey is CAAGQYKBNFMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO/c1-15-20(2)27(14,19-23(4,5)6)26(12,13)25(10,11)18-22(24(7,8)9)21(3)28-16-17-29/h22,28-29H,2-3,15-19H2,1,4-14H3.
What are the key properties of 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol?
2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol has a molecular weight of 407.73 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-but-1-en-2-yl-3-tert-butyl-5,5,6,6,7,9,9-heptamethyldec-1-en-2-yl)amino]ethanol is sourced from PubChem (CID 155347541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).