hex-5-ynyl carbonofluoridate

C7H9FO2 — CID 126746142

IUPAChex-5-ynyl carbonofluoridate
SMILESC#CCCCCOC(=O)F
InChIInChI=1S/C7H9FO2/c1-2-3-4-5-6-10-7(8)9/h1H,3-6H2
InChIKeyRNHQPDCOUCODEY-UHFFFAOYSA-N
MW144.15 g/mol
LogP1.90
Rot. Bonds4

About hex-5-ynyl carbonofluoridate

hex-5-ynyl carbonofluoridate (PubChem CID 126746142) has the molecular formula C7H9FO2 and a molecular weight of 144.15 g/mol. Its IUPAC name is hex-5-ynyl carbonofluoridate.

Molecular Properties

Compound Namehex-5-ynyl carbonofluoridate
PubChem CID126746142
Molecular FormulaC7H9FO2
Molecular Weight144.15 g/mol
Exact Mass144.06
IUPAC Namehex-5-ynyl carbonofluoridate
SMILESC#CCCCCOC(=O)F
InChIInChI=1S/C7H9FO2/c1-2-3-4-5-6-10-7(8)9/h1H,3-6H2
InChIKeyRNHQPDCOUCODEY-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-5-ynyl 4-chlorobenzoate
CID 154718815
hept-6-ynyl 3,4-difluorobenzoate
CID 75450729
bis(dec-9-ynyl) hydrogen phosphate
CID 169041587
bis(hept-6-ynyl) hydrogen phosphate
CID 169041581
pent-4-ynyl 2-fluorobenzoate
CID 87443524
tetradec-13-ynamide
CID 19767571
hept-6-ynyl 2-methylbenzoate
CID 75450728
propyl undec-10-ynoate
CID 91697638
3-cyanopropyl hex-5-ynoate
CID 88551211
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)
CID 174059622

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl carbonofluoridate?
The IUPAC name of hex-5-ynyl carbonofluoridate (CID 126746142) is hex-5-ynyl carbonofluoridate.
What is the SMILES notation for hex-5-ynyl carbonofluoridate?
The canonical SMILES for hex-5-ynyl carbonofluoridate is C#CCCCCOC(=O)F.
What is the InChIKey of hex-5-ynyl carbonofluoridate?
The InChIKey is RNHQPDCOUCODEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2/c1-2-3-4-5-6-10-7(8)9/h1H,3-6H2.
What are the key properties of hex-5-ynyl carbonofluoridate?
hex-5-ynyl carbonofluoridate has a molecular weight of 144.15 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl carbonofluoridate is sourced from PubChem (CID 126746142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).