1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde

C15H27NO2 — CID 123619609

IUPAC1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde
SMILESCCC1CCCN(C(=O)CC(C)(C)C)CC1C=O
InChIInChI=1S/C15H27NO2/c1-5-12-7-6-8-16(10-13(12)11-17)14(18)9-15(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyJNLNPTVAEWLJAF-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.89
Rot. Bonds3

About 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde

1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde (PubChem CID 123619609) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde
PubChem CID123619609
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde
SMILESCCC1CCCN(C(=O)CC(C)(C)C)CC1C=O
InChIInChI=1S/C15H27NO2/c1-5-12-7-6-8-16(10-13(12)11-17)14(18)9-15(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyJNLNPTVAEWLJAF-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591
1-[3-(2-aminoethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 63766130
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
1-(3-tert-butylpiperidin-1-yl)propan-1-one
CID 59751403
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde (CID 123619609) is 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde is CCC1CCCN(C(=O)CC(C)(C)C)CC1C=O.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde?
The InChIKey is JNLNPTVAEWLJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-12-7-6-8-16(10-13(12)11-17)14(18)9-15(2,3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde?
1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde has a molecular weight of 253.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde is sourced from PubChem (CID 123619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).