dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate

C11H18O5 — CID 85291007

IUPACdimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate
SMILESCOC(=O)C=C(OC)C(C(=O)OC)C(C)C
InChIInChI=1S/C11H18O5/c1-7(2)10(11(13)16-5)8(14-3)6-9(12)15-4/h6-7,10H,1-5H3
InChIKeyRHHQZFLRCYBZLU-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.13
Rot. Bonds5

About dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate

dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate (PubChem CID 85291007) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate
PubChem CID85291007
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namedimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate
SMILESCOC(=O)C=C(OC)C(C(=O)OC)C(C)C
InChIInChI=1S/C11H18O5/c1-7(2)10(11(13)16-5)8(14-3)6-9(12)15-4/h6-7,10H,1-5H3
InChIKeyRHHQZFLRCYBZLU-UHFFFAOYSA-N
XLogP1.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate?
The IUPAC name of dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate (CID 85291007) is dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate.
What is the SMILES notation for dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate?
The canonical SMILES for dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate is COC(=O)C=C(OC)C(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate?
The InChIKey is RHHQZFLRCYBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-7(2)10(11(13)16-5)8(14-3)6-9(12)15-4/h6-7,10H,1-5H3.
What are the key properties of dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate?
dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate has a molecular weight of 230.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-4-propan-2-ylpent-2-enedioate is sourced from PubChem (CID 85291007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).