bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate

C22H32O4 — CID 22715259

IUPACbis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate
SMILESC=CCC(OC(=O)C1CCCC(C(=O)OC(CC=C)C(=C)C)C1)C(=C)C
InChIInChI=1S/C22H32O4/c1-7-10-19(15(3)4)25-21(23)17-12-9-13-18(14-17)22(24)26-20(11-8-2)16(5)6/h7-8,17-20H,1-3,5,9-14H2,4,6H3
InChIKeyNLNGFIQHOBCWNF-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.92
Rot. Bonds10

About bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate

bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate (PubChem CID 22715259) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate
PubChem CID22715259
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namebis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate
SMILESC=CCC(OC(=O)C1CCCC(C(=O)OC(CC=C)C(=C)C)C1)C(=C)C
InChIInChI=1S/C22H32O4/c1-7-10-19(15(3)4)25-21(23)17-12-9-13-18(14-17)22(24)26-20(11-8-2)16(5)6/h7-8,17-20H,1-3,5,9-14H2,4,6H3
InChIKeyNLNGFIQHOBCWNF-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.92
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(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate (CID 22715259) is bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate is C=CCC(OC(=O)C1CCCC(C(=O)OC(CC=C)C(=C)C)C1)C(=C)C.
What is the InChIKey of bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate?
The InChIKey is NLNGFIQHOBCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-10-19(15(3)4)25-21(23)17-12-9-13-18(14-17)22(24)26-20(11-8-2)16(5)6/h7-8,17-20H,1-3,5,9-14H2,4,6H3.
What are the key properties of bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate?
bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 22715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).