decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate

C37H50F6O4 — CID 139743577

IUPACdecyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C37H50F6O4/c1-3-5-7-9-11-13-15-19-26-46-33(44)29-22-21-23-30(28-29)35(36(38,39)40,37(41,42)43)32-25-18-17-24-31(32)34(45)47-27-20-16-14-12-10-8-6-4-2/h17-18,21-25,28H,3-16,19-20,26-27H2,1-2H3
InChIKeyIDQZGTCSUMDLRX-UHFFFAOYSA-N
MW672.79 g/mol
LogP11.69
Rot. Bonds22

About decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate

decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate (PubChem CID 139743577) has the molecular formula C37H50F6O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate.

Molecular Properties

Compound Namedecyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate
PubChem CID139743577
Molecular FormulaC37H50F6O4
Molecular Weight672.79 g/mol
Exact Mass672.36
IUPAC Namedecyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C37H50F6O4/c1-3-5-7-9-11-13-15-19-26-46-33(44)29-22-21-23-30(28-29)35(36(38,39)40,37(41,42)43)32-25-18-17-24-31(32)34(45)47-27-20-16-14-12-10-8-6-4-2/h17-18,21-25,28H,3-16,19-20,26-27H2,1-2H3
InChIKeyIDQZGTCSUMDLRX-UHFFFAOYSA-N
XLogP11.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 511.69
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 decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate?
The IUPAC name of decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate (CID 139743577) is decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate.
What is the SMILES notation for decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate?
The canonical SMILES for decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate is CCCCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCCCCC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate?
The InChIKey is IDQZGTCSUMDLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F6O4/c1-3-5-7-9-11-13-15-19-26-46-33(44)29-22-21-23-30(28-29)35(36(38,39)40,37(41,42)43)32-25-18-17-24-31(32)34(45)47-27-20-16-14-12-10-8-6-4-2/h17-18,21-25,28H,3-16,19-20,26-27H2,1-2H3.
What are the key properties of decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate?
decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate has a molecular weight of 672.79 g/mol, XLogP of 11.69, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate is sourced from PubChem (CID 139743577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).