1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate

C10H16O4 — CID 57172594

IUPAC1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
SMILESC=CCOC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-14-10(12)8(5-2)9(11)13-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyRWSVZDCZEZCFRM-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds6

About 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate

1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate (PubChem CID 57172594) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
PubChem CID57172594
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
SMILESC=CCOC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-14-10(12)8(5-2)9(11)13-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyRWSVZDCZEZCFRM-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
CID 70677213
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
1-O-ethyl 3-O-(5-methylhexa-1,5-dien-3-yl) 2-ethylpropanedioate
CID 174742895
ethyl (2S)-2-prop-2-enoxypropanoate
CID 14743303
1-O-ethyl 3-O-formamido 2-ethylpropanedioate
CID 19350198
prop-2-enyl 2-aminopropanoate
CID 91515395
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate (CID 57172594) is 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate is C=CCOC(=O)C(CC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate?
The InChIKey is RWSVZDCZEZCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7-14-10(12)8(5-2)9(11)13-6-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate?
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate is sourced from PubChem (CID 57172594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).