bis(4-propan-2-yloxyphenyl) hexanedioate

C24H30O6 — CID 4299383

IUPACbis(4-propan-2-yloxyphenyl) hexanedioate
SMILESCC(C)Oc1ccc(OC(=O)CCCCC(=O)Oc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C24H30O6/c1-17(2)27-19-9-13-21(14-10-19)29-23(25)7-5-6-8-24(26)30-22-15-11-20(12-16-22)28-18(3)4/h9-18H,5-8H2,1-4H3
InChIKeyHHVVURNOMPZXNV-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.33
Rot. Bonds11

About bis(4-propan-2-yloxyphenyl) hexanedioate

bis(4-propan-2-yloxyphenyl) hexanedioate (PubChem CID 4299383) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is bis(4-propan-2-yloxyphenyl) hexanedioate.

Molecular Properties

Compound Namebis(4-propan-2-yloxyphenyl) hexanedioate
PubChem CID4299383
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namebis(4-propan-2-yloxyphenyl) hexanedioate
SMILESCC(C)Oc1ccc(OC(=O)CCCCC(=O)Oc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C24H30O6/c1-17(2)27-19-9-13-21(14-10-19)29-23(25)7-5-6-8-24(26)30-22-15-11-20(12-16-22)28-18(3)4/h9-18H,5-8H2,1-4H3
InChIKeyHHVVURNOMPZXNV-UHFFFAOYSA-N
XLogP5.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(4-methylphenyl) hexanedioate
CID 521615
bis(4-methoxyphenyl) octanedioate
CID 89115465
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
methyl 5-amino-5-(4-propan-2-yloxyphenyl)pentanoate
CID 54927572
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
CID 24727573
propan-2-yl 4-(5-chloropentanoyloxy)benzoate
CID 69126414
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572

Frequently Asked Questions

What is the IUPAC name of bis(4-propan-2-yloxyphenyl) hexanedioate?
The IUPAC name of bis(4-propan-2-yloxyphenyl) hexanedioate (CID 4299383) is bis(4-propan-2-yloxyphenyl) hexanedioate.
What is the SMILES notation for bis(4-propan-2-yloxyphenyl) hexanedioate?
The canonical SMILES for bis(4-propan-2-yloxyphenyl) hexanedioate is CC(C)Oc1ccc(OC(=O)CCCCC(=O)Oc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of bis(4-propan-2-yloxyphenyl) hexanedioate?
The InChIKey is HHVVURNOMPZXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-17(2)27-19-9-13-21(14-10-19)29-23(25)7-5-6-8-24(26)30-22-15-11-20(12-16-22)28-18(3)4/h9-18H,5-8H2,1-4H3.
What are the key properties of bis(4-propan-2-yloxyphenyl) hexanedioate?
bis(4-propan-2-yloxyphenyl) hexanedioate has a molecular weight of 414.50 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propan-2-yloxyphenyl) hexanedioate is sourced from PubChem (CID 4299383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).