(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal

C14H20O3 — CID 20719937

IUPAC(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal
SMILESCC1OC2(CCCC[C@@]2(C)/C=C/C=C/C=O)O1
InChIInChI=1S/C14H20O3/c1-12-16-14(17-12)10-6-5-9-13(14,2)8-4-3-7-11-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/b7-3+,8-4+/t12?,13-,14?/m1/s1
InChIKeyWBLNOVBXOJQWKR-QUEUTFIBSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds3

About (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal

(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal (PubChem CID 20719937) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal
PubChem CID20719937
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal
SMILESCC1OC2(CCCC[C@@]2(C)/C=C/C=C/C=O)O1
InChIInChI=1S/C14H20O3/c1-12-16-14(17-12)10-6-5-9-13(14,2)8-4-3-7-11-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/b7-3+,8-4+/t12?,13-,14?/m1/s1
InChIKeyWBLNOVBXOJQWKR-QUEUTFIBSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal (CID 20719937) is (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal is CC1OC2(CCCC[C@@]2(C)/C=C/C=C/C=O)O1.
What is the InChIKey of (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal?
The InChIKey is WBLNOVBXOJQWKR-QUEUTFIBSA-N. The full InChI is InChI=1S/C14H20O3/c1-12-16-14(17-12)10-6-5-9-13(14,2)8-4-3-7-11-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3/b7-3+,8-4+/t12?,13-,14?/m1/s1.
What are the key properties of (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal?
(2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal has a molecular weight of 236.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]penta-2,4-dienal is sourced from PubChem (CID 20719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).