CID 174024333

C10H16BFO2 — CID 174024333

IUPAC—
SMILES[B]C(F)(CCC=C)CCC(=O)OCC
InChIInChI=1S/C10H16BFO2/c1-3-5-7-10(11,12)8-6-9(13)14-4-2/h3H,1,4-8H2,2H3
InChIKeyLYMNRKHDGIAQJQ-UHFFFAOYSA-N
MW198.05 g/mol
LogP2.13
Rot. Bonds7

About CID 174024333

CID 174024333 (PubChem CID 174024333) has the molecular formula C10H16BFO2 and a molecular weight of 198.05 g/mol.

Molecular Properties

Compound NameCID 174024333
PubChem CID174024333
Molecular FormulaC10H16BFO2
Molecular Weight198.05 g/mol
Exact Mass198.12
IUPAC Name—
SMILES[B]C(F)(CCC=C)CCC(=O)OCC
InChIInChI=1S/C10H16BFO2/c1-3-5-7-10(11,12)8-6-9(13)14-4-2/h3H,1,4-8H2,2H3
InChIKeyLYMNRKHDGIAQJQ-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl hept-6-enoate
CID 560341
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl 3-pent-4-enoxypropanoate
CID 79113239
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl 4,4-diethoxypentanoate
CID 523027
CID 88852626
CID 88852626
ethyl 8,8,8-trifluorooct-6-enoate
CID 162537305

Frequently Asked Questions

What is the IUPAC name of CID 174024333?
The IUPAC name of CID 174024333 (CID 174024333) is not available.
What is the SMILES notation for CID 174024333?
The canonical SMILES for CID 174024333 is [B]C(F)(CCC=C)CCC(=O)OCC.
What is the InChIKey of CID 174024333?
The InChIKey is LYMNRKHDGIAQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BFO2/c1-3-5-7-10(11,12)8-6-9(13)14-4-2/h3H,1,4-8H2,2H3.
What are the key properties of CID 174024333?
CID 174024333 has a molecular weight of 198.05 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174024333 is sourced from PubChem (CID 174024333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).