dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate

C14H24O6 — CID 71381277

IUPACdimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate
SMILESCCOC(C)OCCCC(=CC(=O)OC)CC(=O)OC
InChIInChI=1S/C14H24O6/c1-5-19-11(2)20-8-6-7-12(9-13(15)17-3)10-14(16)18-4/h9,11H,5-8,10H2,1-4H3
InChIKeyGYTCVZZTTCFJJY-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.83
Rot. Bonds10

About dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate

dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate (PubChem CID 71381277) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate
PubChem CID71381277
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namedimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate
SMILESCCOC(C)OCCCC(=CC(=O)OC)CC(=O)OC
InChIInChI=1S/C14H24O6/c1-5-19-11(2)20-8-6-7-12(9-13(15)17-3)10-14(16)18-4/h9,11H,5-8,10H2,1-4H3
InChIKeyGYTCVZZTTCFJJY-UHFFFAOYSA-N
XLogP1.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate?
The IUPAC name of dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate (CID 71381277) is dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate.
What is the SMILES notation for dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate?
The canonical SMILES for dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate is CCOC(C)OCCCC(=CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate?
The InChIKey is GYTCVZZTTCFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-19-11(2)20-8-6-7-12(9-13(15)17-3)10-14(16)18-4/h9,11H,5-8,10H2,1-4H3.
What are the key properties of dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate?
dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate has a molecular weight of 288.34 g/mol, XLogP of 1.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate is sourced from PubChem (CID 71381277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).