Dicyclohexyl phthalate

C20H26O4 — CID 6777

IUPACdicyclohexyl benzene-1,2-dicarboxylate
SMILESC1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3
InChIInChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChIKeyVOWAEIGWURALJQ-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.20
Rot. Bonds6

About Dicyclohexyl phthalate

Dicyclohexyl phthalate (PubChem CID 6777) has the molecular formula C20H26O4 and a molecular weight of 330.40 g/mol. Its IUPAC name is dicyclohexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound NameDicyclohexyl phthalate
PubChem CID6777
Molecular FormulaC20H26O4
Molecular Weight330.40 g/mol
Exact Mass330.18
IUPAC Namedicyclohexyl benzene-1,2-dicarboxylate
SMILESC1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3
InChIInChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChIKeyVOWAEIGWURALJQ-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity381

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Dicyclohexyl phthalate?
The IUPAC name of Dicyclohexyl phthalate (CID 6777) is dicyclohexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for Dicyclohexyl phthalate?
The canonical SMILES for Dicyclohexyl phthalate is C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3.
What is the InChIKey of Dicyclohexyl phthalate?
The InChIKey is VOWAEIGWURALJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2.
What are the key properties of Dicyclohexyl phthalate?
Dicyclohexyl phthalate has a molecular weight of 330.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dicyclohexyl phthalate is sourced from PubChem (CID 6777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).