1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate

C14H22O4 — CID 59168581

IUPAC1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C14H22O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-6H,1-2,7-11H2,3-4H3
InChIKeyUPOQNVDKCCAKPX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds9

About 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate

1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate (PubChem CID 59168581) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
PubChem CID59168581
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OCC)C(=O)OCCC
InChIInChI=1S/C14H22O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-6H,1-2,7-11H2,3-4H3
InChIKeyUPOQNVDKCCAKPX-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
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'}

Analyze 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate (CID 59168581) is 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate is C=CCC(CC=C)(C(=O)OCC)C(=O)OCCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate?
The InChIKey is UPOQNVDKCCAKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-14(10-6-2,12(15)17-8-4)13(16)18-11-7-3/h5-6H,1-2,7-11H2,3-4H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate?
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 9 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-propyl 2,2-bis(prop-2-enyl)propanedioate is sourced from PubChem (CID 59168581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).