diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate

C15H24O4 — CID 134947375

IUPACdiethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-9-11-12(10-6-2)13(14(16)18-7-3)15(17)19-8-4/h10,12-13H,2,5,7-9,11H2,1,3-4H3/t12-/m1/s1
InChIKeyDFHTYNBPHHVPKY-GFCCVEGCSA-N
MW268.35 g/mol
LogP2.88
Rot. Bonds9

About diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate

diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate (PubChem CID 134947375) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate
PubChem CID134947375
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-9-11-12(10-6-2)13(14(16)18-7-3)15(17)19-8-4/h10,12-13H,2,5,7-9,11H2,1,3-4H3/t12-/m1/s1
InChIKeyDFHTYNBPHHVPKY-GFCCVEGCSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate 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

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl (2-methylpentyl)-malonate
CID 276518
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
CID 12023810
Propanedioic acid, (1-ethylbutyl)-, dimethyl ester, (R)-
CID 12989961
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
diethyl 2-[(4S)-9-trimethylsilylnona-1,2-dien-8-yn-4-yl]propanedioate
CID 134947378
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate?
The IUPAC name of diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate (CID 134947375) is diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate is C=C=C[C@H](CCCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate?
The InChIKey is DFHTYNBPHHVPKY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-9-11-12(10-6-2)13(14(16)18-7-3)15(17)19-8-4/h10,12-13H,2,5,7-9,11H2,1,3-4H3/t12-/m1/s1.
What are the key properties of diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate?
diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-octa-1,2-dien-4-yl]propanedioate is sourced from PubChem (CID 134947375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).