dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate

C22H30O4 — CID 11121900

IUPACdimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCCCCCCC1C(c2ccc(C)cc2)=CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H30O4/c1-5-6-7-8-9-19-18(17-12-10-16(2)11-13-17)14-15-22(19,20(23)25-3)21(24)26-4/h10-14,19H,5-9,15H2,1-4H3
InChIKeyVWBGZZDTPPIJOD-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.70
Rot. Bonds8

About dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11121900) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID11121900
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namedimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCCCCCCC1C(c2ccc(C)cc2)=CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H30O4/c1-5-6-7-8-9-19-18(17-12-10-16(2)11-13-17)14-15-22(19,20(23)25-3)21(24)26-4/h10-14,19H,5-9,15H2,1-4H3
InChIKeyVWBGZZDTPPIJOD-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
CID 21156111
hexane;methyl 4-methylbenzoate
CID 143689226
(2R)-2-heptyl-3-(4-methylphenyl)-2H-furan-5-one
CID 101165716
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 71483597
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
formaldehyde;hexane;1,4-xylene
CID 143308406
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
CID 10407837
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 11121900) is dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate is CCCCCCC1C(c2ccc(C)cc2)=CCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is VWBGZZDTPPIJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-6-7-8-9-19-18(17-12-10-16(2)11-13-17)14-15-22(19,20(23)25-3)21(24)26-4/h10-14,19H,5-9,15H2,1-4H3.
What are the key properties of dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hexyl-3-(4-methylphenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11121900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).