dimethyl (Z)-2-butanoyloxybut-2-enedioate

C10H14O6 — CID 102468962

IUPACdimethyl (Z)-2-butanoyloxybut-2-enedioate
SMILESCCCC(=O)O/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-4-5-8(11)16-7(10(13)15-3)6-9(12)14-2/h6H,4-5H2,1-3H3/b7-6-
InChIKeySAAIEQUTSNBKKR-SREVYHEPSA-N
MW230.22 g/mol
LogP0.56
Rot. Bonds5

About dimethyl (Z)-2-butanoyloxybut-2-enedioate

dimethyl (Z)-2-butanoyloxybut-2-enedioate (PubChem CID 102468962) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is dimethyl (Z)-2-butanoyloxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-butanoyloxybut-2-enedioate
PubChem CID102468962
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namedimethyl (Z)-2-butanoyloxybut-2-enedioate
SMILESCCCC(=O)O/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-4-5-8(11)16-7(10(13)15-3)6-9(12)14-2/h6H,4-5H2,1-3H3/b7-6-
InChIKeySAAIEQUTSNBKKR-SREVYHEPSA-N
XLogP0.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (Z)-2-butanoyloxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-butanoyloxybut-2-enedioate (CID 102468962) is dimethyl (Z)-2-butanoyloxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-butanoyloxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-butanoyloxybut-2-enedioate is CCCC(=O)O/C(=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-butanoyloxybut-2-enedioate?
The InChIKey is SAAIEQUTSNBKKR-SREVYHEPSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-5-8(11)16-7(10(13)15-3)6-9(12)14-2/h6H,4-5H2,1-3H3/b7-6-.
What are the key properties of dimethyl (Z)-2-butanoyloxybut-2-enedioate?
dimethyl (Z)-2-butanoyloxybut-2-enedioate has a molecular weight of 230.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-butanoyloxybut-2-enedioate is sourced from PubChem (CID 102468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).