(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal

C12H18O3 — CID 20719936

IUPAC(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal
SMILESCC1OC2(CCCC[C@@]2(C)/C=C/C=O)O1
InChIInChI=1S/C12H18O3/c1-10-14-12(15-10)8-4-3-6-11(12,2)7-5-9-13/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10?,11-,12?/m0/s1
InChIKeyRWFUAZPKLOMIRV-WKHMJQLSSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

About (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal

(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal (PubChem CID 20719936) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal
PubChem CID20719936
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal
SMILESCC1OC2(CCCC[C@@]2(C)/C=C/C=O)O1
InChIInChI=1S/C12H18O3/c1-10-14-12(15-10)8-4-3-6-11(12,2)7-5-9-13/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10?,11-,12?/m0/s1
InChIKeyRWFUAZPKLOMIRV-WKHMJQLSSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal 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

3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
3-(2,2-dimethylcyclopropyl)prop-2-enal
CID 88727761
1-oxaspiro[2.5]octane-2-carbaldehyde
CID 11137244
(2S)-2-amino-2-(1-methylcyclopentyl)acetaldehyde
CID 90058133
(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
CID 130596296
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
CID 131851932
6-methyl-6-[(E)-prop-1-enyl]-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecane
CID 11436734
3-methyl-5-oxaspiro[3.5]nonane-6-carbaldehyde
CID 130584919
(2R,3S)-1,4-dioxaspiro[4.5]decane-2,3-dicarbaldehyde
CID 89064448
(E)-3-(4-methylcyclohexyl)prop-2-enal
CID 79331612

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal (CID 20719936) is (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal is CC1OC2(CCCC[C@@]2(C)/C=C/C=O)O1.
What is the InChIKey of (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal?
The InChIKey is RWFUAZPKLOMIRV-WKHMJQLSSA-N. The full InChI is InChI=1S/C12H18O3/c1-10-14-12(15-10)8-4-3-6-11(12,2)7-5-9-13/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+/t10?,11-,12?/m0/s1.
What are the key properties of (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal?
(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal is sourced from PubChem (CID 20719936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).