hexan-3-yl carbonofluoridate

C7H13FO2 — CID 175528243

IUPAChexan-3-yl carbonofluoridate
SMILESCCCC(CC)OC(=O)F
InChIInChI=1S/C7H13FO2/c1-3-5-6(4-2)10-7(8)9/h6H,3-5H2,1-2H3
InChIKeyNWPRIJILQVOVRG-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.67
Rot. Bonds4

About hexan-3-yl carbonofluoridate

hexan-3-yl carbonofluoridate (PubChem CID 175528243) has the molecular formula C7H13FO2 and a molecular weight of 148.18 g/mol. Its IUPAC name is hexan-3-yl carbonofluoridate.

Molecular Properties

Compound Namehexan-3-yl carbonofluoridate
PubChem CID175528243
Molecular FormulaC7H13FO2
Molecular Weight148.18 g/mol
Exact Mass148.09
IUPAC Namehexan-3-yl carbonofluoridate
SMILESCCCC(CC)OC(=O)F
InChIInChI=1S/C7H13FO2/c1-3-5-6(4-2)10-7(8)9/h6H,3-5H2,1-2H3
InChIKeyNWPRIJILQVOVRG-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Related Compounds

hexan-3-yl 3-iodopropanoate
CID 121429212
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
1-chloroethyl hexan-3-yl carbonate
CID 144755490
hexan-3-yl 4-oxopentanoate
CID 175450445
hexan-3-yl 2-(iodomethyl)butanoate
CID 121429214
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
(313C)heptan-4-yl acetate
CID 117065532
diheptan-3-yl carbonate
CID 87131933
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
hexan-3-yl 6-bromohexanoate
CID 175414714
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl carbonofluoridate?
The IUPAC name of hexan-3-yl carbonofluoridate (CID 175528243) is hexan-3-yl carbonofluoridate.
What is the SMILES notation for hexan-3-yl carbonofluoridate?
The canonical SMILES for hexan-3-yl carbonofluoridate is CCCC(CC)OC(=O)F.
What is the InChIKey of hexan-3-yl carbonofluoridate?
The InChIKey is NWPRIJILQVOVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2/c1-3-5-6(4-2)10-7(8)9/h6H,3-5H2,1-2H3.
What are the key properties of hexan-3-yl carbonofluoridate?
hexan-3-yl carbonofluoridate has a molecular weight of 148.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl carbonofluoridate is sourced from PubChem (CID 175528243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).