bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate

C28H48O4 — CID 70276702

IUPACbis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
SMILESCCCCCC1CC(C)CCC1OC(=O)/C=C/C(=O)OC1CCC(C)CC1CCCCC
InChIInChI=1S/C28H48O4/c1-5-7-9-11-23-19-21(3)13-15-25(23)31-27(29)17-18-28(30)32-26-16-14-22(4)20-24(26)12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3/b18-17+
InChIKeyDSBSUXLZSFUCHA-ISLYRVAYSA-N
MW448.69 g/mol
LogP7.40
Rot. Bonds12

About bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate

bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate (PubChem CID 70276702) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
PubChem CID70276702
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Namebis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
SMILESCCCCCC1CC(C)CCC1OC(=O)/C=C/C(=O)OC1CCC(C)CC1CCCCC
InChIInChI=1S/C28H48O4/c1-5-7-9-11-23-19-21(3)13-15-25(23)31-27(29)17-18-28(30)32-26-16-14-22(4)20-24(26)12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3/b18-17+
InChIKeyDSBSUXLZSFUCHA-ISLYRVAYSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate?
The IUPAC name of bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate (CID 70276702) is bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate is CCCCCC1CC(C)CCC1OC(=O)/C=C/C(=O)OC1CCC(C)CC1CCCCC.
What is the InChIKey of bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate?
The InChIKey is DSBSUXLZSFUCHA-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H48O4/c1-5-7-9-11-23-19-21(3)13-15-25(23)31-27(29)17-18-28(30)32-26-16-14-22(4)20-24(26)12-10-8-6-2/h17-18,21-26H,5-16,19-20H2,1-4H3/b18-17+.
What are the key properties of bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate?
bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate has a molecular weight of 448.69 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate is sourced from PubChem (CID 70276702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).