heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate

C31H38F6O4 — CID 139743612

IUPACheptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C31H38F6O4/c1-3-5-7-9-13-20-40-27(38)23-16-15-17-24(22-23)29(30(32,33)34,31(35,36)37)26-19-12-11-18-25(26)28(39)41-21-14-10-8-6-4-2/h11-12,15-19,22H,3-10,13-14,20-21H2,1-2H3
InChIKeyDKEZRCOZCTUYDK-UHFFFAOYSA-N
MW588.63 g/mol
LogP9.35
Rot. Bonds16

About heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate

heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743612) has the molecular formula C31H38F6O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Nameheptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743612
Molecular FormulaC31H38F6O4
Molecular Weight588.63 g/mol
Exact Mass588.27
IUPAC Nameheptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C31H38F6O4/c1-3-5-7-9-13-20-40-27(38)23-16-15-17-24(22-23)29(30(32,33)34,31(35,36)37)26-19-12-11-18-25(26)28(39)41-21-14-10-8-6-4-2/h11-12,15-19,22H,3-10,13-14,20-21H2,1-2H3
InChIKeyDKEZRCOZCTUYDK-UHFFFAOYSA-N
XLogP9.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 59.35
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

Bifenthrin
CID 6442842
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Diisononyl phthalate
CID 590836
1,2-Benzenedicarboxylic acid, diisoheptyl ester
CID 591200
Dinonyl phthalate
CID 6787
Diundecyl phthalate
CID 19283
Diisooctyl phthalate
CID 33934
Octyl decyl phthalate
CID 8380
Didecyl phthalate
CID 6788
Diheptyl phthalate
CID 19284

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743612) is heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate is CCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCCC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is DKEZRCOZCTUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6O4/c1-3-5-7-9-13-20-40-27(38)23-16-15-17-24(22-23)29(30(32,33)34,31(35,36)37)26-19-12-11-18-25(26)28(39)41-21-14-10-8-6-4-2/h11-12,15-19,22H,3-10,13-14,20-21H2,1-2H3.
What are the key properties of heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate?
heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 588.63 g/mol, XLogP of 9.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).