nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate

C35H46F6O4 — CID 139743599

IUPACnonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C35H46F6O4/c1-3-5-7-9-11-13-17-24-44-31(42)27-20-19-21-28(26-27)33(34(36,37)38,35(39,40)41)30-23-16-15-22-29(30)32(43)45-25-18-14-12-10-8-6-4-2/h15-16,19-23,26H,3-14,17-18,24-25H2,1-2H3
InChIKeyMVYYIUBNFZLCKN-UHFFFAOYSA-N
MW644.74 g/mol
LogP10.91
Rot. Bonds20

About nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate

nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743599) has the molecular formula C35H46F6O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namenonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743599
Molecular FormulaC35H46F6O4
Molecular Weight644.74 g/mol
Exact Mass644.33
IUPAC Namenonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C35H46F6O4/c1-3-5-7-9-11-13-17-24-44-31(42)27-20-19-21-28(26-27)33(34(36,37)38,35(39,40)41)30-23-16-15-22-29(30)32(43)45-25-18-14-12-10-8-6-4-2/h15-16,19-23,26H,3-14,17-18,24-25H2,1-2H3
InChIKeyMVYYIUBNFZLCKN-UHFFFAOYSA-N
XLogP10.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 510.91
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 nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743599) is nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate is CCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is MVYYIUBNFZLCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F6O4/c1-3-5-7-9-11-13-17-24-44-31(42)27-20-19-21-28(26-27)33(34(36,37)38,35(39,40)41)30-23-16-15-22-29(30)32(43)45-25-18-14-12-10-8-6-4-2/h15-16,19-23,26H,3-14,17-18,24-25H2,1-2H3.
What are the key properties of nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate?
nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 644.74 g/mol, XLogP of 10.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).