ethyl 2-fluoro-2-propylhex-5-ynoate

C11H17FO2 — CID 175404100

IUPACethyl 2-fluoro-2-propylhex-5-ynoate
SMILESC#CCCC(F)(CCC)C(=O)OCC
InChIInChI=1S/C11H17FO2/c1-4-7-9-11(12,8-5-2)10(13)14-6-3/h1H,5-9H2,2-3H3
InChIKeyXDNCGYIEFZZZJV-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-fluoro-2-propylhex-5-ynoate

ethyl 2-fluoro-2-propylhex-5-ynoate (PubChem CID 175404100) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-propylhex-5-ynoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-propylhex-5-ynoate
PubChem CID175404100
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Nameethyl 2-fluoro-2-propylhex-5-ynoate
SMILESC#CCCC(F)(CCC)C(=O)OCC
InChIInChI=1S/C11H17FO2/c1-4-7-9-11(12,8-5-2)10(13)14-6-3/h1H,5-9H2,2-3H3
InChIKeyXDNCGYIEFZZZJV-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
CID 165462770
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
CID 129082246
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-propylhex-5-ynoate?
The IUPAC name of ethyl 2-fluoro-2-propylhex-5-ynoate (CID 175404100) is ethyl 2-fluoro-2-propylhex-5-ynoate.
What is the SMILES notation for ethyl 2-fluoro-2-propylhex-5-ynoate?
The canonical SMILES for ethyl 2-fluoro-2-propylhex-5-ynoate is C#CCCC(F)(CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-2-propylhex-5-ynoate?
The InChIKey is XDNCGYIEFZZZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-4-7-9-11(12,8-5-2)10(13)14-6-3/h1H,5-9H2,2-3H3.
What are the key properties of ethyl 2-fluoro-2-propylhex-5-ynoate?
ethyl 2-fluoro-2-propylhex-5-ynoate has a molecular weight of 200.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-propylhex-5-ynoate is sourced from PubChem (CID 175404100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).