bis[di(cyclohex-3-en-1-yl)methyl] butanedioate

C30H42O4 — CID 70611363

IUPACbis[di(cyclohex-3-en-1-yl)methyl] butanedioate
SMILESO=C(CCC(=O)OC(C1CC=CCC1)C1CC=CCC1)OC(C1CC=CCC1)C1CC=CCC1
InChIInChI=1S/C30H42O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-5,7,9,11,23-26,29-30H,6,8,10,12-22H2
InChIKeyDJSGQNZCWHDBPO-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.02
Rot. Bonds9

About bis[di(cyclohex-3-en-1-yl)methyl] butanedioate

bis[di(cyclohex-3-en-1-yl)methyl] butanedioate (PubChem CID 70611363) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is bis[di(cyclohex-3-en-1-yl)methyl] butanedioate.

Molecular Properties

Compound Namebis[di(cyclohex-3-en-1-yl)methyl] butanedioate
PubChem CID70611363
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Namebis[di(cyclohex-3-en-1-yl)methyl] butanedioate
SMILESO=C(CCC(=O)OC(C1CC=CCC1)C1CC=CCC1)OC(C1CC=CCC1)C1CC=CCC1
InChIInChI=1S/C30H42O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-5,7,9,11,23-26,29-30H,6,8,10,12-22H2
InChIKeyDJSGQNZCWHDBPO-UHFFFAOYSA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[di(cyclohex-3-en-1-yl)methyl] butanedioate?
The IUPAC name of bis[di(cyclohex-3-en-1-yl)methyl] butanedioate (CID 70611363) is bis[di(cyclohex-3-en-1-yl)methyl] butanedioate.
What is the SMILES notation for bis[di(cyclohex-3-en-1-yl)methyl] butanedioate?
The canonical SMILES for bis[di(cyclohex-3-en-1-yl)methyl] butanedioate is O=C(CCC(=O)OC(C1CC=CCC1)C1CC=CCC1)OC(C1CC=CCC1)C1CC=CCC1.
What is the InChIKey of bis[di(cyclohex-3-en-1-yl)methyl] butanedioate?
The InChIKey is DJSGQNZCWHDBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-5,7,9,11,23-26,29-30H,6,8,10,12-22H2.
What are the key properties of bis[di(cyclohex-3-en-1-yl)methyl] butanedioate?
bis[di(cyclohex-3-en-1-yl)methyl] butanedioate has a molecular weight of 466.66 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[di(cyclohex-3-en-1-yl)methyl] butanedioate is sourced from PubChem (CID 70611363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).