bis(2-cyclohexylphenyl) nonanedioate

C33H44O4 — CID 144725019

IUPACbis(2-cyclohexylphenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccccc1C1CCCCC1)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C33H44O4/c34-32(36-30-22-14-12-20-28(30)26-16-6-4-7-17-26)24-10-2-1-3-11-25-33(35)37-31-23-15-13-21-29(31)27-18-8-5-9-19-27/h12-15,20-23,26-27H,1-11,16-19,24-25H2
InChIKeyPSJKNIAVVRHBKB-UHFFFAOYSA-N
MW504.71 g/mol
LogP9.02
Rot. Bonds12

About bis(2-cyclohexylphenyl) nonanedioate

bis(2-cyclohexylphenyl) nonanedioate (PubChem CID 144725019) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is bis(2-cyclohexylphenyl) nonanedioate.

Molecular Properties

Compound Namebis(2-cyclohexylphenyl) nonanedioate
PubChem CID144725019
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Namebis(2-cyclohexylphenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccccc1C1CCCCC1)Oc1ccccc1C1CCCCC1
InChIInChI=1S/C33H44O4/c34-32(36-30-22-14-12-20-28(30)26-16-6-4-7-17-26)24-10-2-1-3-11-25-33(35)37-31-23-15-13-21-29(31)27-18-8-5-9-19-27/h12-15,20-23,26-27H,1-11,16-19,24-25H2
InChIKeyPSJKNIAVVRHBKB-UHFFFAOYSA-N
XLogP9.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-cyclobutylphenyl) acetate
CID 176943294
(2-cyclohexylphenyl) pentyl carbonate
CID 154072254
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
1-(4-bromobutoxy)-2-cyclohexylbenzene
CID 12660402
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-cyclohexylphenyl) pyridine-3-carboxylate
CID 3059644
(2-cyclohexylphenyl) dihydrogen phosphite
CID 22719070
dinaphthalen-1-yl dodecanedioate
CID 14512922
[2-(2-chlorocyclohexyl)phenyl] propanoate
CID 70448783
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclohexylphenyl) nonanedioate?
The IUPAC name of bis(2-cyclohexylphenyl) nonanedioate (CID 144725019) is bis(2-cyclohexylphenyl) nonanedioate.
What is the SMILES notation for bis(2-cyclohexylphenyl) nonanedioate?
The canonical SMILES for bis(2-cyclohexylphenyl) nonanedioate is O=C(CCCCCCCC(=O)Oc1ccccc1C1CCCCC1)Oc1ccccc1C1CCCCC1.
What is the InChIKey of bis(2-cyclohexylphenyl) nonanedioate?
The InChIKey is PSJKNIAVVRHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c34-32(36-30-22-14-12-20-28(30)26-16-6-4-7-17-26)24-10-2-1-3-11-25-33(35)37-31-23-15-13-21-29(31)27-18-8-5-9-19-27/h12-15,20-23,26-27H,1-11,16-19,24-25H2.
What are the key properties of bis(2-cyclohexylphenyl) nonanedioate?
bis(2-cyclohexylphenyl) nonanedioate has a molecular weight of 504.71 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexylphenyl) nonanedioate is sourced from PubChem (CID 144725019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).