(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid

C9H13FO3 — CID 131584575

IUPAC(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1C/C(=C(\F)C(=O)O)CCO1
InChIInChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12)/b8-6-
InChIKeyYUBJEFBFQBCFSV-VURMDHGXSA-N
MW188.20 g/mol
LogP1.88
Rot. Bonds2

About (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid

(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid (PubChem CID 131584575) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
PubChem CID131584575
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid
SMILESCCC1C/C(=C(\F)C(=O)O)CCO1
InChIInChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12)/b8-6-
InChIKeyYUBJEFBFQBCFSV-VURMDHGXSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2,6-dimethyloxan-4-ylidene)-2-fluoroacetate
CID 124157695
2-(2,2-Dimethyloxan-4-ylidene)-2-fluoroacetic acid
CID 79729175
2-(2-Ethyloxan-4-ylidene)-2-fluoroacetic acid
CID 79729549
2-Fluoro-2-(2-methyloxan-4-ylidene)acetic acid
CID 79729730
2-(2-Ethyl-2-methyloxan-4-ylidene)-2-fluoroacetic acid
CID 79729823
2-Fluoro-2-(2-propyloxan-4-ylidene)acetic acid
CID 79730009
2-Fluoro-2-(2-propan-2-yloxan-4-ylidene)acetic acid
CID 79730096
2-(2,6-Dimethyloxan-4-ylidene)-2-fluoroacetic acid
CID 81852918
2-Fluoro-2-(4-methoxycyclohexylidene)acetic acid
CID 104458768
2-Fluoro-2-(2-methoxycyclohexylidene)acetic acid
CID 106873217
2-Fluoro-2-(3-methoxycyclohexylidene)acetic acid
CID 106873218
(2Z)-2-fluoro-2-(2-methyloxan-4-ylidene)acetic acid
CID 131424474

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The IUPAC name of (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid (CID 131584575) is (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The canonical SMILES for (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid is CCC1C/C(=C(\F)C(=O)O)CCO1.
What is the InChIKey of (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
The InChIKey is YUBJEFBFQBCFSV-VURMDHGXSA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-7-5-6(3-4-13-7)8(10)9(11)12/h7H,2-5H2,1H3,(H,11,12)/b8-6-.
What are the key properties of (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid?
(2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid has a molecular weight of 188.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-ethyloxan-4-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 131584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).