octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate

C33H42F6O4 — CID 139743578

IUPACoctyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C33H42F6O4/c1-3-5-7-9-11-15-22-42-29(40)25-18-17-19-26(24-25)31(32(34,35)36,33(37,38)39)28-21-14-13-20-27(28)30(41)43-23-16-12-10-8-6-4-2/h13-14,17-21,24H,3-12,15-16,22-23H2,1-2H3
InChIKeyJHWGKPZCHXIPNF-UHFFFAOYSA-N
MW616.68 g/mol
LogP10.13
Rot. Bonds18

About octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate

octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743578) has the molecular formula C33H42F6O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Nameoctyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743578
Molecular FormulaC33H42F6O4
Molecular Weight616.68 g/mol
Exact Mass616.30
IUPAC Nameoctyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C33H42F6O4/c1-3-5-7-9-11-15-22-42-29(40)25-18-17-19-26(24-25)31(32(34,35)36,33(37,38)39)28-21-14-13-20-27(28)30(41)43-23-16-12-10-8-6-4-2/h13-14,17-21,24H,3-12,15-16,22-23H2,1-2H3
InChIKeyJHWGKPZCHXIPNF-UHFFFAOYSA-N
XLogP10.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 510.13
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

Butyl Benzyl Phthalate
CID 2347
Bis(3,5,5-trimethylhexyl) phthalate
CID 34277
Ditridecyl phthalate
CID 8379
Neopentyl glycol dibenzoate
CID 20169
DIIsotridecyl phthalate
CID 161559
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Distearyl phthalate
CID 84206
Didodecyl phthalate
CID 17082
Ethyl 2-benzoylbenzoate
CID 221768
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
1,2-Benzenedicarboxylic acid, 1,2-bis(3,3,5-trimethylcyclohexyl) ester
CID 98024
Benzyl 2-ethylhexyl benzene-1,2-dicarboxylate
CID 205831

Frequently Asked Questions

What is the IUPAC name of octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743578) is octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate is CCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is JHWGKPZCHXIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F6O4/c1-3-5-7-9-11-15-22-42-29(40)25-18-17-19-26(24-25)31(32(34,35)36,33(37,38)39)28-21-14-13-20-27(28)30(41)43-23-16-12-10-8-6-4-2/h13-14,17-21,24H,3-12,15-16,22-23H2,1-2H3.
What are the key properties of octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate?
octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 616.68 g/mol, XLogP of 10.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).