1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate

C29H43F5O4 — CID 91727679

IUPAC1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H43F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-27(35)29(2,3)28(36)38-20-21-22(30)24(32)26(34)25(33)23(21)31/h4-20H2,1-3H3
InChIKeyXDZLHWFHNFMNSG-UHFFFAOYSA-N
MW550.65 g/mol
LogP8.87
Rot. Bonds20

About 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate

1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate (PubChem CID 91727679) has the molecular formula C29H43F5O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
PubChem CID91727679
Molecular FormulaC29H43F5O4
Molecular Weight550.65 g/mol
Exact Mass550.31
IUPAC Name1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H43F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-27(35)29(2,3)28(36)38-20-21-22(30)24(32)26(34)25(33)23(21)31/h4-20H2,1-3H3
InChIKeyXDZLHWFHNFMNSG-UHFFFAOYSA-N
XLogP8.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate with MolForge

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Related Compounds

1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727442
1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate
CID 91727718
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate (CID 91727679) is 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate is CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The InChIKey is XDZLHWFHNFMNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-27(35)29(2,3)28(36)38-20-21-22(30)24(32)26(34)25(33)23(21)31/h4-20H2,1-3H3.
What are the key properties of 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate has a molecular weight of 550.65 g/mol, XLogP of 8.87, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 91727679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).