1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide

C25H47NO4 — CID 169158808

IUPAC1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide
SMILESCC(C)C(=O)C1CCCCC1.CC(C)OCC1CCC(COCCCC(N)=O)CC1
InChIInChI=1S/C15H29NO3.C10H18O/c1-12(2)19-11-14-7-5-13(6-8-14)10-18-9-3-4-15(16)17;1-8(2)10(11)9-6-4-3-5-7-9/h12-14H,3-11H2,1-2H3,(H2,16,17);8-9H,3-7H2,1-2H3
InChIKeyCXHPDMBDQVLQBM-UHFFFAOYSA-N
MW425.65 g/mol
LogP5.29
Rot. Bonds11

About 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide

1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide (PubChem CID 169158808) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide.

Molecular Properties

Compound Name1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide
PubChem CID169158808
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide
SMILESCC(C)C(=O)C1CCCCC1.CC(C)OCC1CCC(COCCCC(N)=O)CC1
InChIInChI=1S/C15H29NO3.C10H18O/c1-12(2)19-11-14-7-5-13(6-8-14)10-18-9-3-4-15(16)17;1-8(2)10(11)9-6-4-3-5-7-9/h12-14H,3-11H2,1-2H3,(H2,16,17);8-9H,3-7H2,1-2H3
InChIKeyCXHPDMBDQVLQBM-UHFFFAOYSA-N
XLogP5.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide?
The IUPAC name of 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide (CID 169158808) is 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide.
What is the SMILES notation for 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide?
The canonical SMILES for 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide is CC(C)C(=O)C1CCCCC1.CC(C)OCC1CCC(COCCCC(N)=O)CC1.
What is the InChIKey of 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide?
The InChIKey is CXHPDMBDQVLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3.C10H18O/c1-12(2)19-11-14-7-5-13(6-8-14)10-18-9-3-4-15(16)17;1-8(2)10(11)9-6-4-3-5-7-9/h12-14H,3-11H2,1-2H3,(H2,16,17);8-9H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide?
1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide has a molecular weight of 425.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methylpropan-1-one;4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide is sourced from PubChem (CID 169158808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).