bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate

C18H30O4 — CID 91695663

IUPACbis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1CC=CCC1C(=O)OCCC(C)C
InChIInChI=1S/C18H30O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-6,13-16H,7-12H2,1-4H3
InChIKeyYUDDZCVBEWFWDE-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.75
Rot. Bonds8

About bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate

bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91695663) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91695663
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1CC=CCC1C(=O)OCCC(C)C
InChIInChI=1S/C18H30O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-6,13-16H,7-12H2,1-4H3
InChIKeyYUDDZCVBEWFWDE-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.75
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(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91695663) is bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)CCOC(=O)C1CC=CCC1C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is YUDDZCVBEWFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-6,13-16H,7-12H2,1-4H3.
What are the key properties of bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate?
bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91695663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).