bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate

C20H32O4 — CID 154928944

IUPACbis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
SMILESCC1CC(C)CC(OC(=O)/C=C\C(=O)OC2CC(C)CC(C)C2)C1
InChIInChI=1S/C20H32O4/c1-13-7-14(2)10-17(9-13)23-19(21)5-6-20(22)24-18-11-15(3)8-16(4)12-18/h5-6,13-18H,7-12H2,1-4H3/b6-5-
InChIKeyATWAGRBSFRTAIZ-WAYWQWQTSA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds4

About bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate

bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate (PubChem CID 154928944) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
PubChem CID154928944
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
SMILESCC1CC(C)CC(OC(=O)/C=C\C(=O)OC2CC(C)CC(C)C2)C1
InChIInChI=1S/C20H32O4/c1-13-7-14(2)10-17(9-13)23-19(21)5-6-20(22)24-18-11-15(3)8-16(4)12-18/h5-6,13-18H,7-12H2,1-4H3/b6-5-
InChIKeyATWAGRBSFRTAIZ-WAYWQWQTSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
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 bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate?
The IUPAC name of bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate (CID 154928944) is bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate is CC1CC(C)CC(OC(=O)/C=C\C(=O)OC2CC(C)CC(C)C2)C1.
What is the InChIKey of bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate?
The InChIKey is ATWAGRBSFRTAIZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-7-14(2)10-17(9-13)23-19(21)5-6-20(22)24-18-11-15(3)8-16(4)12-18/h5-6,13-18H,7-12H2,1-4H3/b6-5-.
What are the key properties of bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate?
bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate has a molecular weight of 336.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate is sourced from PubChem (CID 154928944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).