hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate

C29H34F6O4 — CID 139743563

IUPAChexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H34F6O4/c1-3-5-7-11-18-38-25(36)21-14-13-15-22(20-21)27(28(30,31)32,29(33,34)35)24-17-10-9-16-23(24)26(37)39-19-12-8-6-4-2/h9-10,13-17,20H,3-8,11-12,18-19H2,1-2H3
InChIKeyRVDQZTBZIQSOJU-UHFFFAOYSA-N
MW560.58 g/mol
LogP8.57
Rot. Bonds14

About hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate

hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743563) has the molecular formula C29H34F6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namehexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743563
Molecular FormulaC29H34F6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Namehexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H34F6O4/c1-3-5-7-11-18-38-25(36)21-14-13-15-22(20-21)27(28(30,31)32,29(33,34)35)24-17-10-9-16-23(24)26(37)39-19-12-8-6-4-2/h9-10,13-17,20H,3-8,11-12,18-19H2,1-2H3
InChIKeyRVDQZTBZIQSOJU-UHFFFAOYSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 58.57
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 hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743563) is hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate is CCCCCCOC(=O)c1cccc(C(c2ccccc2C(=O)OCCCCCC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is RVDQZTBZIQSOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6O4/c1-3-5-7-11-18-38-25(36)21-14-13-15-22(20-21)27(28(30,31)32,29(33,34)35)24-17-10-9-16-23(24)26(37)39-19-12-8-6-4-2/h9-10,13-17,20H,3-8,11-12,18-19H2,1-2H3.
What are the key properties of hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate?
hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 560.58 g/mol, XLogP of 8.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).