diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate

C16H29NO4 — CID 10780509

IUPACdiethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCN(C)C
InChIInChI=1S/C16H29NO4/c1-6-20-15(18)14(16(19)21-7-2)13(3)11-9-8-10-12-17(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+
InChIKeyWKDMDXKDZBVHSS-PKNBQFBNSA-N
MW299.41 g/mol
LogP2.26
Rot. Bonds10

About diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate

diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate (PubChem CID 10780509) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate
PubChem CID10780509
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namediethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCN(C)C
InChIInChI=1S/C16H29NO4/c1-6-20-15(18)14(16(19)21-7-2)13(3)11-9-8-10-12-17(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+
InChIKeyWKDMDXKDZBVHSS-PKNBQFBNSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
ethyl 2-amino-5-(dimethylamino)pentanoate
CID 114525469
diethyl 2-[5-(dimethylamino)pent-1-en-3-yl]propanedioate
CID 10564051
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861
(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine
CID 167059151
ethyl (2S)-2,6-bis(dimethylamino)hexanoate
CID 22213734
ethyl 2-acetyl-5-(dimethylamino)pentanoate
CID 123843751
ethyl 3-sulfanyldec-4-enoate
CID 54509011
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140
ethyl (E)-3-propyltridec-4-enoate
CID 134916411
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate (CID 10780509) is diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)/C=C/CCCN(C)C.
What is the InChIKey of diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate?
The InChIKey is WKDMDXKDZBVHSS-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-20-15(18)14(16(19)21-7-2)13(3)11-9-8-10-12-17(4)5/h9,11,13-14H,6-8,10,12H2,1-5H3/b11-9+.
What are the key properties of diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate?
diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate has a molecular weight of 299.41 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate is sourced from PubChem (CID 10780509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).