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

C16H29FO4 — CID 91719380

IUPAC4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCF
InChIInChI=1S/C16H29FO4/c1-3-4-5-6-7-8-9-14(2)21-16(19)11-10-15(18)20-13-12-17/h14H,3-13H2,1-2H3
InChIKeyZNZUSRVBBJOKEQ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.96
Rot. Bonds13

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

4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate (PubChem CID 91719380) has the molecular formula C16H29FO4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate
PubChem CID91719380
Molecular FormulaC16H29FO4
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OCCF
InChIInChI=1S/C16H29FO4/c1-3-4-5-6-7-8-9-14(2)21-16(19)11-10-15(18)20-13-12-17/h14H,3-13H2,1-2H3
InChIKeyZNZUSRVBBJOKEQ-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate (CID 91719380) is 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OCCF.
What is the InChIKey of 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate?
The InChIKey is ZNZUSRVBBJOKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO4/c1-3-4-5-6-7-8-9-14(2)21-16(19)11-10-15(18)20-13-12-17/h14H,3-13H2,1-2H3.
What are the key properties of 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate?
4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate has a molecular weight of 304.40 g/mol, XLogP of 3.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-(2-fluoroethyl) butanedioate is sourced from PubChem (CID 91719380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).