diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate

C20H34O5 — CID 100929680

IUPACdiethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate
SMILESCCCCCCCC1OC1/C=C/CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H34O5/c1-5-8-9-10-11-13-16-17(25-16)14-12-15-20(4,18(21)23-6-2)19(22)24-7-3/h12,14,16-17H,5-11,13,15H2,1-4H3/b14-12+
InChIKeyWQQLMHFJFNCHET-WYMLVPIESA-N
MW354.49 g/mol
LogP4.19
Rot. Bonds13

About diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate

diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate (PubChem CID 100929680) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate
PubChem CID100929680
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namediethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate
SMILESCCCCCCCC1OC1/C=C/CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H34O5/c1-5-8-9-10-11-13-16-17(25-16)14-12-15-20(4,18(21)23-6-2)19(22)24-7-3/h12,14,16-17H,5-11,13,15H2,1-4H3/b14-12+
InChIKeyWQQLMHFJFNCHET-WYMLVPIESA-N
XLogP4.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.19
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
CID 11413296
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate (CID 100929680) is diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate is CCCCCCCC1OC1/C=C/CC(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate?
The InChIKey is WQQLMHFJFNCHET-WYMLVPIESA-N. The full InChI is InChI=1S/C20H34O5/c1-5-8-9-10-11-13-16-17(25-16)14-12-15-20(4,18(21)23-6-2)19(22)24-7-3/h12,14,16-17H,5-11,13,15H2,1-4H3/b14-12+.
What are the key properties of diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate?
diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate has a molecular weight of 354.49 g/mol, XLogP of 4.19, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-(3-heptyloxiran-2-yl)prop-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 100929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).