bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate

C26H46O4 — CID 67041246

IUPACbis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H46O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11,17,21-24H,5-10,12-16,18-20H2,1-4H3
InChIKeyJFTUZZCHBKEPCN-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.87
Rot. Bonds16

About bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate

bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 67041246) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
PubChem CID67041246
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H46O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11,17,21-24H,5-10,12-16,18-20H2,1-4H3
InChIKeyJFTUZZCHBKEPCN-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate (CID 67041246) is bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate is CC(C)CCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is JFTUZZCHBKEPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11,17,21-24H,5-10,12-16,18-20H2,1-4H3.
What are the key properties of bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate?
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 67041246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).