1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate

C13H23FO4 — CID 91719378

IUPAC1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCCF
InChIInChI=1S/C13H23FO4/c1-3-4-5-6-11(2)18-13(16)8-7-12(15)17-10-9-14/h11H,3-10H2,1-2H3
InChIKeyABIINXBGFGNUNB-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.79
Rot. Bonds10

About 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate

1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate (PubChem CID 91719378) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate
PubChem CID91719378
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Name1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCCF
InChIInChI=1S/C13H23FO4/c1-3-4-5-6-11(2)18-13(16)8-7-12(15)17-10-9-14/h11H,3-10H2,1-2H3
InChIKeyABIINXBGFGNUNB-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.79
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

2-Heptyl butyrate
CID 529496
Dihexyl succinate
CID 101308
Ethyl hexyl butanedioate
CID 14747217
Hexanoic acid, 4-(acetyloxy)-, methyl ester
CID 526150
Succinic acid, dec-2-yl 2-fluoroethyl ester
CID 91719380
Succinic acid, hexyl 2,2,2-trifluoroethyl ester
CID 91728114
Succinic acid, heptyl 2,2,2-trifluoroethyl ester
CID 91728115
Succinic acid, octyl 2,2,2-trifluoroethyl ester
CID 91728116
Succinic acid, nonyl 2,2,2-trifluoroethyl ester
CID 91728117
Succinic acid, 2-pentyl 1,1,1-trifluoro-2-propyl ester
CID 91732343
Succinic acid, 1,1,1-trifluoro-2-propyl 3-pentyl ester
CID 91732344
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-hexyl ester
CID 91732357

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate (CID 91719378) is 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)OCCF.
What is the InChIKey of 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate?
The InChIKey is ABIINXBGFGNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4/c1-3-4-5-6-11(2)18-13(16)8-7-12(15)17-10-9-14/h11H,3-10H2,1-2H3.
What are the key properties of 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate?
1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate has a molecular weight of 262.32 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluoroethyl) 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91719378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).