2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid

C14H19FO8 — CID 118533729

IUPAC2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid
SMILESCCCCC(C)OC(=O)/C=C\C(=O)OC(F)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H19FO8/c1-3-4-5-9(2)22-11(18)6-7-12(19)23-14(15,13(20)21)8-10(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)(H,20,21)/b7-6-
InChIKeyYGNMAKWNOZCZRD-SREVYHEPSA-N
MW334.30 g/mol
LogP1.43
Rot. Bonds10

About 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid

2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid (PubChem CID 118533729) has the molecular formula C14H19FO8 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid
PubChem CID118533729
Molecular FormulaC14H19FO8
Molecular Weight334.30 g/mol
Exact Mass334.11
IUPAC Name2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid
SMILESCCCCC(C)OC(=O)/C=C\C(=O)OC(F)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H19FO8/c1-3-4-5-9(2)22-11(18)6-7-12(19)23-14(15,13(20)21)8-10(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)(H,20,21)/b7-6-
InChIKeyYGNMAKWNOZCZRD-SREVYHEPSA-N
XLogP1.43
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid with MolForge

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Related Compounds

hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
CID 91701164
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
CID 162734092

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid?
The IUPAC name of 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid (CID 118533729) is 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid.
What is the SMILES notation for 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid?
The canonical SMILES for 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid is CCCCC(C)OC(=O)/C=C\C(=O)OC(F)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid?
The InChIKey is YGNMAKWNOZCZRD-SREVYHEPSA-N. The full InChI is InChI=1S/C14H19FO8/c1-3-4-5-9(2)22-11(18)6-7-12(19)23-14(15,13(20)21)8-10(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)(H,20,21)/b7-6-.
What are the key properties of 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid?
2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid has a molecular weight of 334.30 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid is sourced from PubChem (CID 118533729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).