2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid

C21H18O4 — CID 157181376

IUPAC2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
SMILESC#CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H18O4/c1-2-7-14(21(23)24)12-20(22)25-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,23,24)
InChIKeyWQOCWYNIIYRUAF-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.46
Rot. Bonds6

About 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid

2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid (PubChem CID 157181376) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
PubChem CID157181376
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid
SMILESC#CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H18O4/c1-2-7-14(21(23)24)12-20(22)25-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,23,24)
InChIKeyWQOCWYNIIYRUAF-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid (CID 157181376) is 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid is C#CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid?
The InChIKey is WQOCWYNIIYRUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-2-7-14(21(23)24)12-20(22)25-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,23,24).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid?
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid has a molecular weight of 334.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pent-4-ynoic acid is sourced from PubChem (CID 157181376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).