3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal

C17H28O2 — CID 11076334

IUPAC3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CCC=O
InChIInChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-12-17(4)16(19-17)11-7-13-18/h8,10,13,16H,5-7,9,11-12H2,1-4H3/b15-10+/t16-,17-/m1/s1
InChIKeyMLUNSVMKNDPQHM-QYHCQRMFSA-N
MW264.41 g/mol
LogP4.60
Rot. Bonds9

About 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal

3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal (PubChem CID 11076334) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal.

Molecular Properties

Compound Name3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal
PubChem CID11076334
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CCC=O
InChIInChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-12-17(4)16(19-17)11-7-13-18/h8,10,13,16H,5-7,9,11-12H2,1-4H3/b15-10+/t16-,17-/m1/s1
InChIKeyMLUNSVMKNDPQHM-QYHCQRMFSA-N
XLogP4.60
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal 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 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal?
The IUPAC name of 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal (CID 11076334) is 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal.
What is the SMILES notation for 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal?
The canonical SMILES for 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal is CC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CCC=O.
What is the InChIKey of 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal?
The InChIKey is MLUNSVMKNDPQHM-QYHCQRMFSA-N. The full InChI is InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-12-17(4)16(19-17)11-7-13-18/h8,10,13,16H,5-7,9,11-12H2,1-4H3/b15-10+/t16-,17-/m1/s1.
What are the key properties of 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal?
3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal has a molecular weight of 264.41 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]propanal is sourced from PubChem (CID 11076334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).