N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol

C28H58N2O3 — CID 156874788

IUPACN-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol
SMILESC=C(C)CC.CCC(C)C(=O)NCC(C)CC(C)(C)CCNC(C)=O.CCC(C)CC(C)O
InChIInChI=1S/C16H32N2O2.C7H16O.C5H10/c1-7-13(3)15(20)18-11-12(2)10-16(5,6)8-9-17-14(4)19;1-4-6(2)5-7(3)8;1-4-5(2)3/h12-13H,7-11H2,1-6H3,(H,17,19)(H,18,20);6-8H,4-5H2,1-3H3;2,4H2,1,3H3
InChIKeyDCYTXBIHJPNUKU-UHFFFAOYSA-N
MW470.78 g/mol
LogP6.50
Rot. Bonds13

About N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol

N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol (PubChem CID 156874788) has the molecular formula C28H58N2O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol.

Molecular Properties

Compound NameN-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol
PubChem CID156874788
Molecular FormulaC28H58N2O3
Molecular Weight470.78 g/mol
Exact Mass470.44
IUPAC NameN-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol
SMILESC=C(C)CC.CCC(C)C(=O)NCC(C)CC(C)(C)CCNC(C)=O.CCC(C)CC(C)O
InChIInChI=1S/C16H32N2O2.C7H16O.C5H10/c1-7-13(3)15(20)18-11-12(2)10-16(5,6)8-9-17-14(4)19;1-4-6(2)5-7(3)8;1-4-5(2)3/h12-13H,7-11H2,1-6H3,(H,17,19)(H,18,20);6-8H,4-5H2,1-3H3;2,4H2,1,3H3
InChIKeyDCYTXBIHJPNUKU-UHFFFAOYSA-N
XLogP6.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol with MolForge

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Related Compounds

N-(5-hydroxy-2,2,4,4-tetramethylpentyl)-3-methylbut-3-enamide
CID 168958690
(2R)-2-cyclopropyl-4-hydroxy-3,3-dimethyl-N-[3-(3-methylbut-3-enylamino)-3-oxopropyl]butanamide;ethane;2-ethoxypropane;molecular hydrogen
CID 172321583

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol?
The IUPAC name of N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol (CID 156874788) is N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol.
What is the SMILES notation for N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol?
The canonical SMILES for N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol is C=C(C)CC.CCC(C)C(=O)NCC(C)CC(C)(C)CCNC(C)=O.CCC(C)CC(C)O.
What is the InChIKey of N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol?
The InChIKey is DCYTXBIHJPNUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2.C7H16O.C5H10/c1-7-13(3)15(20)18-11-12(2)10-16(5,6)8-9-17-14(4)19;1-4-6(2)5-7(3)8;1-4-5(2)3/h12-13H,7-11H2,1-6H3,(H,17,19)(H,18,20);6-8H,4-5H2,1-3H3;2,4H2,1,3H3.
What are the key properties of N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol?
N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol has a molecular weight of 470.78 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-2,4,4-trimethylhexyl)-2-methylbutanamide;2-methylbut-1-ene;4-methylhexan-2-ol is sourced from PubChem (CID 156874788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).