1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde

C17H27N3O3 — CID 91193622

IUPAC1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(C=O)(CCCCN=[N+]=[N-])C(C2COC(C)(C)O2)C1
InChIInChI=1S/C17H27N3O3/c1-13-6-8-17(12-21,7-4-5-9-19-20-18)14(10-13)15-11-22-16(2,3)23-15/h12,14-15H,1,4-11H2,2-3H3
InChIKeyFVVHTIXNJSBTAE-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde

1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde (PubChem CID 91193622) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde
PubChem CID91193622
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(C=O)(CCCCN=[N+]=[N-])C(C2COC(C)(C)O2)C1
InChIInChI=1S/C17H27N3O3/c1-13-6-8-17(12-21,7-4-5-9-19-20-18)14(10-13)15-11-22-16(2,3)23-15/h12,14-15H,1,4-11H2,2-3H3
InChIKeyFVVHTIXNJSBTAE-UHFFFAOYSA-N
XLogP4.16
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(4-azidobutyl)-2,2-dimethyl-1,3-dioxolane
CID 46868038
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid
CID 11234778
7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 129207713
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
5-(3-azidopropyl)-4-oxa-1-azabicyclo[3.1.0]hexane;tert-butyl formate
CID 174926977
(3aS,5aS,6R,9aR,9bS)-6-(3-azidopropyl)-3a,6-dimethyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 58356570
(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 122371884
CID 166979761
CID 166979761
(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 101063444
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxan-4-one
CID 10608665
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde?
The IUPAC name of 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde (CID 91193622) is 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde is C=C1CCC(C=O)(CCCCN=[N+]=[N-])C(C2COC(C)(C)O2)C1.
What is the InChIKey of 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde?
The InChIKey is FVVHTIXNJSBTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-6-8-17(12-21,7-4-5-9-19-20-18)14(10-13)15-11-22-16(2,3)23-15/h12,14-15H,1,4-11H2,2-3H3.
What are the key properties of 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde?
1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde is sourced from PubChem (CID 91193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).