dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate

C14H24O4 — CID 88548966

IUPACdimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OC)=C(\CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-7-8-10(12(15)17-5)11(13(16)18-6)9-14(2,3)4/h7-9H2,1-6H3/b11-10-
InChIKeyKFSQFCGUGOXRKV-KHPPLWFESA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds5

About dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate

dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate (PubChem CID 88548966) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
PubChem CID88548966
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
SMILESCCC/C(C(=O)OC)=C(\CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-7-8-10(12(15)17-5)11(13(16)18-6)9-14(2,3)4/h7-9H2,1-6H3/b11-10-
InChIKeyKFSQFCGUGOXRKV-KHPPLWFESA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate (CID 88548966) is dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate is CCC/C(C(=O)OC)=C(\CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
The InChIKey is KFSQFCGUGOXRKV-KHPPLWFESA-N. The full InChI is InChI=1S/C14H24O4/c1-7-8-10(12(15)17-5)11(13(16)18-6)9-14(2,3)4/h7-9H2,1-6H3/b11-10-.
What are the key properties of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate?
dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate is sourced from PubChem (CID 88548966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).