3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate

C22H32O4 — CID 91724487

IUPAC3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)OCCC2CCCCC2)c1
InChIInChI=1S/C22H32O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h9,12-13,17-18H,2-8,10-11,14-16H2,1H3
InChIKeyDKHROGNZAUISSX-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.55
Rot. Bonds10

About 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate

3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate (PubChem CID 91724487) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
PubChem CID91724487
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(C(=O)OCCC2CCCCC2)c1
InChIInChI=1S/C22H32O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h9,12-13,17-18H,2-8,10-11,14-16H2,1H3
InChIKeyDKHROGNZAUISSX-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91724426
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid
CID 175148348
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
octadecyl 3-(trifluoromethyl)benzoate
CID 605694

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate (CID 91724487) is 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate is CCCCCCOC(=O)c1cccc(C(=O)OCCC2CCCCC2)c1.
What is the InChIKey of 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate?
The InChIKey is DKHROGNZAUISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h9,12-13,17-18H,2-8,10-11,14-16H2,1H3.
What are the key properties of 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate?
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate has a molecular weight of 360.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).