4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate

C14H19F5O5 — CID 44827893

IUPAC4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC1CCCO1)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O5/c15-13(16,14(17,18)19)6-2-8-23-11(20)4-5-12(21)24-9-10-3-1-7-22-10/h10H,1-9H2
InChIKeyREUCFKRMOQVZIT-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.01
Rot. Bonds9

About 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate

4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate (PubChem CID 44827893) has the molecular formula C14H19F5O5 and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
PubChem CID44827893
Molecular FormulaC14H19F5O5
Molecular Weight362.29 g/mol
Exact Mass362.12
IUPAC Name4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC1CCCO1)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O5/c15-13(16,14(17,18)19)6-2-8-23-11(20)4-5-12(21)24-9-10-3-1-7-22-10/h10H,1-9H2
InChIKeyREUCFKRMOQVZIT-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Succinic acid, 2,2,3,3-tetrafluoropropyl tetrahydrofurfuryl ester
CID 91695630
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl tetrahydrofurfuryl ester
CID 91695631
Succinic acid, 1,1,1-trifluoroprop-2-yl tetrahydrofurfuryl ester
CID 91695862
Succinic acid, 2,2,3,3-tetrafluoropropyl cyclopentyl ester
CID 91734956
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl cyclopentyl ester
CID 91742268
Heptafluorobutyric acid, 2-tetrahydrofurylmethyl ester
CID 551224
(5-Oxooxolan-2-yl)methyl 2,2-difluoroacetate
CID 58225909
(5-Oxooxolan-2-yl)methyl 2,2-difluoropropanoate
CID 59602483
Methyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
CID 118261281
(4,4-Difluoro-3-propanoyloxyoxolan-2-yl)methyl propanoate
CID 156755734
Methyl 5-(1,1-difluoroethoxy)-4-ethoxypentanoate
CID 170248667
Methyl 4-acetyloxy-5-(1,1-difluoropropoxy)pentanoate
CID 174150818

Frequently Asked Questions

What is the IUPAC name of 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The IUPAC name of 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate (CID 44827893) is 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate is O=C(CCC(=O)OCC1CCCO1)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The InChIKey is REUCFKRMOQVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O5/c15-13(16,14(17,18)19)6-2-8-23-11(20)4-5-12(21)24-9-10-3-1-7-22-10/h10H,1-9H2.
What are the key properties of 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate has a molecular weight of 362.29 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(oxolan-2-ylmethyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate is sourced from PubChem (CID 44827893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).