CID 163999096

C16H26BFO4 — CID 163999096

IUPAC—
SMILES[B]C1(C(=O)OC)CC1(C)C1(CC(C)(CO)CO)C[C@H]1[C@@H](C)F
InChIInChI=1S/C16H26BFO4/c1-10(18)11-5-15(11,6-13(2,8-19)9-20)14(3)7-16(14,17)12(21)22-4/h10-11,19-20H,5-9H2,1-4H3/t10-,11+,14?,15?,16?/m1/s1
InChIKeyYLLSNFJFQGDHQF-ADEJIZRHSA-N
MW312.19 g/mol
LogP1.64
Rot. Bonds7

About CID 163999096

CID 163999096 (PubChem CID 163999096) has the molecular formula C16H26BFO4 and a molecular weight of 312.19 g/mol.

Molecular Properties

Compound NameCID 163999096
PubChem CID163999096
Molecular FormulaC16H26BFO4
Molecular Weight312.19 g/mol
Exact Mass312.19
IUPAC Name—
SMILES[B]C1(C(=O)OC)CC1(C)C1(CC(C)(CO)CO)C[C@H]1[C@@H](C)F
InChIInChI=1S/C16H26BFO4/c1-10(18)11-5-15(11,6-13(2,8-19)9-20)14(3)7-16(14,17)12(21)22-4/h10-11,19-20H,5-9H2,1-4H3/t10-,11+,14?,15?,16?/m1/s1
InChIKeyYLLSNFJFQGDHQF-ADEJIZRHSA-N
XLogP1.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163999096?
The IUPAC name of CID 163999096 (CID 163999096) is not available.
What is the SMILES notation for CID 163999096?
The canonical SMILES for CID 163999096 is [B]C1(C(=O)OC)CC1(C)C1(CC(C)(CO)CO)C[C@H]1[C@@H](C)F.
What is the InChIKey of CID 163999096?
The InChIKey is YLLSNFJFQGDHQF-ADEJIZRHSA-N. The full InChI is InChI=1S/C16H26BFO4/c1-10(18)11-5-15(11,6-13(2,8-19)9-20)14(3)7-16(14,17)12(21)22-4/h10-11,19-20H,5-9H2,1-4H3/t10-,11+,14?,15?,16?/m1/s1.
What are the key properties of CID 163999096?
CID 163999096 has a molecular weight of 312.19 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163999096 is sourced from PubChem (CID 163999096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).