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

C14H22O4 — CID 134966061

IUPACdiethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h9,11-12H,1,6-8,10H2,2-4H3/t11-/m1/s1
InChIKeyJSFZYVKPKIKWSD-LLVKDONJSA-N
MW254.33 g/mol
LogP2.49
Rot. Bonds8

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

diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate (PubChem CID 134966061) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate
PubChem CID134966061
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate
SMILESC=C=C[C@H](CCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h9,11-12H,1,6-8,10H2,2-4H3/t11-/m1/s1
InChIKeyJSFZYVKPKIKWSD-LLVKDONJSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
2-propylpenta-3,4-dienoic acid
CID 55302925
diethyl 2-[5-(dimethylamino)pent-1-en-3-yl]propanedioate
CID 10564051
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
ethene;ethyl 2-propylpentanoate
CID 160741230
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl 2-propylhexa-3,4-dienoate
CID 121217079
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
2-propa-1,2-dienyl-3-propylhexanedioic acid
CID 174959819
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate?
The IUPAC name of diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate (CID 134966061) is diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate is C=C=C[C@H](CCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate?
The InChIKey is JSFZYVKPKIKWSD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h9,11-12H,1,6-8,10H2,2-4H3/t11-/m1/s1.
What are the key properties of diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate?
diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-hepta-1,2-dien-4-yl]propanedioate is sourced from PubChem (CID 134966061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).