dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate

C14H24O4 — CID 23726696

IUPACdimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
SMILESC=CC(C)(C)C(CCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-7-9-10-14(11(15)17-5,12(16)18-6)13(3,4)8-2/h8H,2,7,9-10H2,1,3-6H3
InChIKeyOHJAORWCGWKTFO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds7

About dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate

dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate (PubChem CID 23726696) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
PubChem CID23726696
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
SMILESC=CC(C)(C)C(CCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-7-9-10-14(11(15)17-5,12(16)18-6)13(3,4)8-2/h8H,2,7,9-10H2,1,3-6H3
InChIKeyOHJAORWCGWKTFO-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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

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CID 91619299
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CID 155453684
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
methyl 2-chloro-2-methyldodecanoate
CID 14293501
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
ethene;methyl 2,2-diacetyloctadecanoate
CID 88843379

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate?
The IUPAC name of dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate (CID 23726696) is dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate is C=CC(C)(C)C(CCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate?
The InChIKey is OHJAORWCGWKTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-9-10-14(11(15)17-5,12(16)18-6)13(3,4)8-2/h8H,2,7,9-10H2,1,3-6H3.
What are the key properties of dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate?
dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate is sourced from PubChem (CID 23726696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).