hexyl carbonofluoridate

C7H13FO2 — CID 12030548

IUPAChexyl carbonofluoridate
SMILESCCCCCCOC(=O)F
InChIInChI=1S/C7H13FO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
InChIKeyGJABNEUIXGXDQU-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.67
Rot. Bonds5

About hexyl carbonofluoridate

hexyl carbonofluoridate (PubChem CID 12030548) has the molecular formula C7H13FO2 and a molecular weight of 148.18 g/mol. Its IUPAC name is hexyl carbonofluoridate.

Molecular Properties

Compound Namehexyl carbonofluoridate
PubChem CID12030548
Molecular FormulaC7H13FO2
Molecular Weight148.18 g/mol
Exact Mass148.09
IUPAC Namehexyl carbonofluoridate
SMILESCCCCCCOC(=O)F
InChIInChI=1S/C7H13FO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
InChIKeyGJABNEUIXGXDQU-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl carbonofluoridate?
The IUPAC name of hexyl carbonofluoridate (CID 12030548) is hexyl carbonofluoridate.
What is the SMILES notation for hexyl carbonofluoridate?
The canonical SMILES for hexyl carbonofluoridate is CCCCCCOC(=O)F.
What is the InChIKey of hexyl carbonofluoridate?
The InChIKey is GJABNEUIXGXDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3.
What are the key properties of hexyl carbonofluoridate?
hexyl carbonofluoridate has a molecular weight of 148.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl carbonofluoridate is sourced from PubChem (CID 12030548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).