bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate

C24H40O4 — CID 10883708

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
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+/t17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyHTJZKHLYRXPLLS-NGHDTEGZSA-N
MW392.58 g/mol
LogP5.55
Rot. Bonds6

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate (PubChem CID 10883708) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate
PubChem CID10883708
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
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+/t17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyHTJZKHLYRXPLLS-NGHDTEGZSA-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[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate (CID 10883708) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate?
The InChIKey is HTJZKHLYRXPLLS-NGHDTEGZSA-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+/t17-,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate?
bis[(1R,2S,5R)-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[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-but-2-enedioate is sourced from PubChem (CID 10883708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).