4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile

C16H25NO2 — CID 10355401

IUPAC4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
SMILESC=C(C)[C@@H]1CC[C@@](C)(CCCC#N)C2(C1)OCCO2
InChIInChI=1S/C16H25NO2/c1-13(2)14-6-8-15(3,7-4-5-9-17)16(12-14)18-10-11-19-16/h14H,1,4-8,10-12H2,2-3H3/t14-,15-/m1/s1
InChIKeyBZPBWFBQIRYSHF-HUUCEWRRSA-N
MW263.38 g/mol
LogP3.81
Rot. Bonds4

About 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile

4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile (PubChem CID 10355401) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile.

Molecular Properties

Compound Name4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
PubChem CID10355401
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
SMILESC=C(C)[C@@H]1CC[C@@](C)(CCCC#N)C2(C1)OCCO2
InChIInChI=1S/C16H25NO2/c1-13(2)14-6-8-15(3,7-4-5-9-17)16(12-14)18-10-11-19-16/h14H,1,4-8,10-12H2,2-3H3/t14-,15-/m1/s1
InChIKeyBZPBWFBQIRYSHF-HUUCEWRRSA-N
XLogP3.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile 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

(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
CID 91573229
[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea
CID 5384338
3-prop-1-en-2-yltricyclo[4.1.1.01,6]octane
CID 163960686
2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile
CID 56593751
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol
CID 139091680
cis-(1R,3R)-1-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 162915511
(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol
CID 50915560
4-(2-cyclohexyl-1,3-dioxolan-2-yl)butanenitrile;N,N-dimethylaniline
CID 19880462
(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentan-1-ol
CID 101386020
(1S,4R,4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
CID 162963435
(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
CID 102090505

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile?
The IUPAC name of 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile (CID 10355401) is 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile.
What is the SMILES notation for 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile?
The canonical SMILES for 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile is C=C(C)[C@@H]1CC[C@@](C)(CCCC#N)C2(C1)OCCO2.
What is the InChIKey of 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile?
The InChIKey is BZPBWFBQIRYSHF-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13(2)14-6-8-15(3,7-4-5-9-17)16(12-14)18-10-11-19-16/h14H,1,4-8,10-12H2,2-3H3/t14-,15-/m1/s1.
What are the key properties of 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile?
4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile has a molecular weight of 263.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile is sourced from PubChem (CID 10355401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).