bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate

C36H46O6 — CID 175055883

IUPACbis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
SMILESCCCCCCC(C)Oc1ccccc1OC(=O)c1ccccc1C(=O)Oc1ccccc1OC(C)CCCCCC
InChIInChI=1S/C36H46O6/c1-5-7-9-11-19-27(3)39-31-23-15-17-25-33(31)41-35(37)29-21-13-14-22-30(29)36(38)42-34-26-18-16-24-32(34)40-28(4)20-12-10-8-6-2/h13-18,21-28H,5-12,19-20H2,1-4H3
InChIKeySIPYMSKXDNRHTG-UHFFFAOYSA-N
MW574.76 g/mol
LogP9.60
Rot. Bonds18

About bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate

bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate (PubChem CID 175055883) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
PubChem CID175055883
Molecular FormulaC36H46O6
Molecular Weight574.76 g/mol
Exact Mass574.33
IUPAC Namebis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
SMILESCCCCCCC(C)Oc1ccccc1OC(=O)c1ccccc1C(=O)Oc1ccccc1OC(C)CCCCCC
InChIInChI=1S/C36H46O6/c1-5-7-9-11-19-27(3)39-31-23-15-17-25-33(31)41-35(37)29-21-13-14-22-30(29)36(38)42-34-26-18-16-24-32(34)40-28(4)20-12-10-8-6-2/h13-18,21-28H,5-12,19-20H2,1-4H3
InChIKeySIPYMSKXDNRHTG-UHFFFAOYSA-N
XLogP9.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 59.60
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

2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
CID 142728021
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923
(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 23165806
1-ethenyl-2-nonan-2-yloxybenzene
CID 142728019
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741

Frequently Asked Questions

What is the IUPAC name of bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate (CID 175055883) is bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate is CCCCCCC(C)Oc1ccccc1OC(=O)c1ccccc1C(=O)Oc1ccccc1OC(C)CCCCCC.
What is the InChIKey of bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate?
The InChIKey is SIPYMSKXDNRHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6/c1-5-7-9-11-19-27(3)39-31-23-15-17-25-33(31)41-35(37)29-21-13-14-22-30(29)36(38)42-34-26-18-16-24-32(34)40-28(4)20-12-10-8-6-2/h13-18,21-28H,5-12,19-20H2,1-4H3.
What are the key properties of bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate?
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate has a molecular weight of 574.76 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175055883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).