4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate

C12H18O4 — CID 70390083

IUPAC4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC1C(C)CCC1C
InChIInChI=1S/C12H18O4/c1-8-4-5-9(2)12(8)16-11(14)7-6-10(13)15-3/h6-9,12H,4-5H2,1-3H3/b7-6-
InChIKeyBFFQKRMRKDOEKY-SREVYHEPSA-N
MW226.27 g/mol
LogP1.69
Rot. Bonds3

About 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate

4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate (PubChem CID 70390083) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
PubChem CID70390083
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OC1C(C)CCC1C
InChIInChI=1S/C12H18O4/c1-8-4-5-9(2)12(8)16-11(14)7-6-10(13)15-3/h6-9,12H,4-5H2,1-3H3/b7-6-
InChIKeyBFFQKRMRKDOEKY-SREVYHEPSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.69
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 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate (CID 70390083) is 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OC1C(C)CCC1C.
What is the InChIKey of 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is BFFQKRMRKDOEKY-SREVYHEPSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-4-5-9(2)12(8)16-11(14)7-6-10(13)15-3/h6-9,12H,4-5H2,1-3H3/b7-6-.
What are the key properties of 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate?
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 226.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 70390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).