bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate

C22H30O4 — CID 3034464

IUPACbis(1-methylcyclohexyl) benzene-1,2-dicarboxylate
SMILESCC1(OC(=O)c2ccccc2C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3
InChIKeyLBKFHGHXATXEBY-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.45
Rot. Bonds4

About bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate

bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate (PubChem CID 3034464) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-methylcyclohexyl) benzene-1,2-dicarboxylate
PubChem CID3034464
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namebis(1-methylcyclohexyl) benzene-1,2-dicarboxylate
SMILESCC1(OC(=O)c2ccccc2C(=O)OC2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3
InChIKeyLBKFHGHXATXEBY-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
di-N-Octyl Phthalate
CID 8346
Diisononyl phthalate
CID 590836

Frequently Asked Questions

What is the IUPAC name of bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate (CID 3034464) is bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate is CC1(OC(=O)c2ccccc2C(=O)OC2(C)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate?
The InChIKey is LBKFHGHXATXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3.
What are the key properties of bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate?
bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 3034464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).