5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one

C20H35N3O3 — CID 164954370

IUPAC5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one
SMILESCC(C)COCCCC(=O)COC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C20H35N3O3/c1-15(2)13-25-12-8-9-17(24)14-26-19-11-7-5-6-10-18-20(19)21-22-23(18)16(3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyDZLJUPYRPSSHDG-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.06
Rot. Bonds10

About 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one

5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one (PubChem CID 164954370) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one.

Molecular Properties

Compound Name5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one
PubChem CID164954370
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one
SMILESCC(C)COCCCC(=O)COC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C20H35N3O3/c1-15(2)13-25-12-8-9-17(24)14-26-19-11-7-5-6-10-18-20(19)21-22-23(18)16(3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyDZLJUPYRPSSHDG-UHFFFAOYSA-N
XLogP4.06
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one with MolForge

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Related Compounds

3-methyl-1-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
CID 142474542
3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
CID 142474589
3-hexyl-1-[(1-pentadecan-8-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]nonan-2-one
CID 166809450
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
CID 134575349
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238
N-(3-methyl-2-oxobutyl)-2-[[2-[[2-[[2-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
CID 168969035
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
1-cyclohexyl-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448351
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
1-cyclohexyl-2-(2-methylpropoxy)ethanone
CID 104751697
2-(2-methylpropoxy)ethyl cyclohexanecarboxylate
CID 59197441

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one?
The IUPAC name of 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one (CID 164954370) is 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one.
What is the SMILES notation for 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one?
The canonical SMILES for 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one is CC(C)COCCCC(=O)COC1CCCCCc2c1nnn2C(C)C.
What is the InChIKey of 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one?
The InChIKey is DZLJUPYRPSSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-15(2)13-25-12-8-9-17(24)14-26-19-11-7-5-6-10-18-20(19)21-22-23(18)16(3)4/h15-16,19H,5-14H2,1-4H3.
What are the key properties of 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one?
5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one has a molecular weight of 365.52 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxy)-1-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]pentan-2-one is sourced from PubChem (CID 164954370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).