N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide

C13H23NO4 — CID 74326466

IUPACN-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide
SMILESCCCCNC(=O)CC1CC(C=O)OC(C)(C)O1
InChIInChI=1S/C13H23NO4/c1-4-5-6-14-12(16)8-10-7-11(9-15)18-13(2,3)17-10/h9-11H,4-8H2,1-3H3,(H,14,16)
InChIKeyLJQZNDUZOQPZGR-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.40
Rot. Bonds6

About N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide

N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide (PubChem CID 74326466) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide
PubChem CID74326466
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC NameN-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide
SMILESCCCCNC(=O)CC1CC(C=O)OC(C)(C)O1
InChIInChI=1S/C13H23NO4/c1-4-5-6-14-12(16)8-10-7-11(9-15)18-13(2,3)17-10/h9-11H,4-8H2,1-3H3,(H,14,16)
InChIKeyLJQZNDUZOQPZGR-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
N-butyl-2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 24825872
N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 91011919
N-butyl-2-[(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 123239175
[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-6-[2-(butylamino)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10918483
N-butyl-2-[(2R)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]acetamide
CID 59749991
2-(oxan-2-yl)-N-pentylacetamide
CID 110415818
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
CID 130305937
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
2-cyclopropyl-N-pentylacetamide
CID 66755217

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide?
The IUPAC name of N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide (CID 74326466) is N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide.
What is the SMILES notation for N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide?
The canonical SMILES for N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide is CCCCNC(=O)CC1CC(C=O)OC(C)(C)O1.
What is the InChIKey of N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide?
The InChIKey is LJQZNDUZOQPZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-5-6-14-12(16)8-10-7-11(9-15)18-13(2,3)17-10/h9-11H,4-8H2,1-3H3,(H,14,16).
What are the key properties of N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide?
N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide has a molecular weight of 257.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetamide is sourced from PubChem (CID 74326466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).