butane;diethyl 2-prop-2-enylpropanedioate

C14H26O4 — CID 129080422

IUPACbutane;diethyl 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)C(=O)OCC.CCCC
InChIInChI=1S/C10H16O4.C4H10/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-3-4-2/h4,8H,1,5-7H2,2-3H3;3-4H2,1-2H3
InChIKeyLQPBWQSPSZAMNW-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.11
Rot. Bonds7

About butane;diethyl 2-prop-2-enylpropanedioate

butane;diethyl 2-prop-2-enylpropanedioate (PubChem CID 129080422) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butane;diethyl 2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namebutane;diethyl 2-prop-2-enylpropanedioate
PubChem CID129080422
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutane;diethyl 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)C(=O)OCC.CCCC
InChIInChI=1S/C10H16O4.C4H10/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-3-4-2/h4,8H,1,5-7H2,2-3H3;3-4H2,1-2H3
InChIKeyLQPBWQSPSZAMNW-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.11
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 butane;diethyl 2-prop-2-enylpropanedioate 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

ethyl 2-acetylpent-4-enoate;methanimidamide
CID 123313597
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
CID 70677213
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
CID 13459159
diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane
CID 145303846
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637

Frequently Asked Questions

What is the IUPAC name of butane;diethyl 2-prop-2-enylpropanedioate?
The IUPAC name of butane;diethyl 2-prop-2-enylpropanedioate (CID 129080422) is butane;diethyl 2-prop-2-enylpropanedioate.
What is the SMILES notation for butane;diethyl 2-prop-2-enylpropanedioate?
The canonical SMILES for butane;diethyl 2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)C(=O)OCC.CCCC.
What is the InChIKey of butane;diethyl 2-prop-2-enylpropanedioate?
The InChIKey is LQPBWQSPSZAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C4H10/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-3-4-2/h4,8H,1,5-7H2,2-3H3;3-4H2,1-2H3.
What are the key properties of butane;diethyl 2-prop-2-enylpropanedioate?
butane;diethyl 2-prop-2-enylpropanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;diethyl 2-prop-2-enylpropanedioate is sourced from PubChem (CID 129080422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).