dimethyl (Z)-2-cyclohexylbut-2-enedioate

C12H18O4 — CID 13005768

IUPACdimethyl (Z)-2-cyclohexylbut-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyMPJSDTDKKNHENY-NTMALXAHSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

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

dimethyl (Z)-2-cyclohexylbut-2-enedioate (PubChem CID 13005768) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (Z)-2-cyclohexylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-cyclohexylbut-2-enedioate
PubChem CID13005768
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (Z)-2-cyclohexylbut-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyMPJSDTDKKNHENY-NTMALXAHSA-N
XLogP1.84
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 ≤ 51.84
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-cyclohexylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-cyclohexylbut-2-enedioate (CID 13005768) is dimethyl (Z)-2-cyclohexylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-cyclohexylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-cyclohexylbut-2-enedioate is COC(=O)/C=C(\C(=O)OC)C1CCCCC1.
What is the InChIKey of dimethyl (Z)-2-cyclohexylbut-2-enedioate?
The InChIKey is MPJSDTDKKNHENY-NTMALXAHSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/b10-8-.
What are the key properties of dimethyl (Z)-2-cyclohexylbut-2-enedioate?
dimethyl (Z)-2-cyclohexylbut-2-enedioate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-cyclohexylbut-2-enedioate is sourced from PubChem (CID 13005768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).