bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate

C24H40O4 — CID 5372421

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate
SMILESCC1CCC(C(C)C)C(OC(=O)/C=C/C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyHTJZKHLYRXPLLS-VAWYXSNFSA-N
MW392.58 g/mol
LogP5.55
Rot. Bonds6

About bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate

bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate (PubChem CID 5372421) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate
PubChem CID5372421
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate
SMILESCC1CCC(C(C)C)C(OC(=O)/C=C/C(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+
InChIKeyHTJZKHLYRXPLLS-VAWYXSNFSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.55
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(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate (CID 5372421) is bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate is CC1CCC(C(C)C)C(OC(=O)/C=C/C(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate?
The InChIKey is HTJZKHLYRXPLLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H40O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h11-12,15-22H,7-10,13-14H2,1-6H3/b12-11+.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate?
bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate has a molecular weight of 392.58 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enedioate is sourced from PubChem (CID 5372421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).