diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate

C21H34O4 — CID 134947379

IUPACdiethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCCCCCCC=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H34O4/c1-5-9-10-11-12-13-14-15-17-18(16-6-2)19(20(22)24-7-3)21(23)25-8-4/h5,16,18-19H,1-2,7-15,17H2,3-4H3/t18-/m1/s1
InChIKeyWPEHOYZMFKZNRG-GOSISDBHSA-N
MW350.50 g/mol
LogP4.99
Rot. Bonds15

About diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate

diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate (PubChem CID 134947379) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate
PubChem CID134947379
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namediethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate
SMILESC=C=C[C@H](CCCCCCCCC=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H34O4/c1-5-9-10-11-12-13-14-15-17-18(16-6-2)19(20(22)24-7-3)21(23)25-8-4/h5,16,18-19H,1-2,7-15,17H2,3-4H3/t18-/m1/s1
InChIKeyWPEHOYZMFKZNRG-GOSISDBHSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Lepidiumterpenyl ester
CID 11794320
Diethyl (1-methylbutyl)allylmalonate
CID 95451
2-Butyloctyl octadec-9-enoate
CID 53427344
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Dicetyl dimer dilinoleate
CID 133065427
Distearyl dimer dilinoleate
CID 133065464
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate?
The IUPAC name of diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate (CID 134947379) is diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate is C=C=C[C@H](CCCCCCCCC=C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate?
The InChIKey is WPEHOYZMFKZNRG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-9-10-11-12-13-14-15-17-18(16-6-2)19(20(22)24-7-3)21(23)25-8-4/h5,16,18-19H,1-2,7-15,17H2,3-4H3/t18-/m1/s1.
What are the key properties of diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate?
diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate has a molecular weight of 350.50 g/mol, XLogP of 4.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate is sourced from PubChem (CID 134947379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).