bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate

C24H40O4 — CID 22227566

IUPACbis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate
SMILESCC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H40O4/c1-17(2)15-27-23(25)21(19-11-7-5-8-12-19)22(20-13-9-6-10-14-20)24(26)28-16-18(3)4/h17-20H,5-16H2,1-4H3/b22-21-
InChIKeyUGAKVTOULBYYTM-DQRAZIAOSA-N
MW392.58 g/mol
LogP5.84
Rot. Bonds8

About bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate

bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate (PubChem CID 22227566) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate
PubChem CID22227566
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namebis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate
SMILESCC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H40O4/c1-17(2)15-27-23(25)21(19-11-7-5-8-12-19)22(20-13-9-6-10-14-20)24(26)28-16-18(3)4/h17-20H,5-16H2,1-4H3/b22-21-
InChIKeyUGAKVTOULBYYTM-DQRAZIAOSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.84
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 bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate (CID 22227566) is bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate is CC(C)COC(=O)/C(=C(\C(=O)OCC(C)C)C1CCCCC1)C1CCCCC1.
What is the InChIKey of bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate?
The InChIKey is UGAKVTOULBYYTM-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H40O4/c1-17(2)15-27-23(25)21(19-11-7-5-8-12-19)22(20-13-9-6-10-14-20)24(26)28-16-18(3)4/h17-20H,5-16H2,1-4H3/b22-21-.
What are the key properties of bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate?
bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate has a molecular weight of 392.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate is sourced from PubChem (CID 22227566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).