diethyl 2-butyl-2-prop-2-ynylpropanedioate

C14H22O4 — CID 12020975

IUPACdiethyl 2-butyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2H,5,7-11H2,1,3-4H3
InChIKeyHVJPACZUNJXVBC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.31
Rot. Bonds8

About diethyl 2-butyl-2-prop-2-ynylpropanedioate

diethyl 2-butyl-2-prop-2-ynylpropanedioate (PubChem CID 12020975) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-butyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-butyl-2-prop-2-ynylpropanedioate
PubChem CID12020975
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-butyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2H,5,7-11H2,1,3-4H3
InChIKeyHVJPACZUNJXVBC-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 2,2-dichlorohexanoate
CID 24975968

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-butyl-2-prop-2-ynylpropanedioate (CID 12020975) is diethyl 2-butyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-butyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-butyl-2-prop-2-ynylpropanedioate is C#CCC(CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butyl-2-prop-2-ynylpropanedioate?
The InChIKey is HVJPACZUNJXVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-11-14(10-6-2,12(15)17-7-3)13(16)18-8-4/h2H,5,7-11H2,1,3-4H3.
What are the key properties of diethyl 2-butyl-2-prop-2-ynylpropanedioate?
diethyl 2-butyl-2-prop-2-ynylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 12020975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).