CID 174077427

C6H11BO2 — CID 174077427

IUPAC—
SMILES[B]C(C)OC(=O)CCC
InChIInChI=1S/C6H11BO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3
InChIKeyYSOXTLRDBUIFGH-UHFFFAOYSA-N
MW125.96 g/mol
LogP0.84
Rot. Bonds3

About CID 174077427

CID 174077427 (PubChem CID 174077427) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 174077427
PubChem CID174077427
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B]C(C)OC(=O)CCC
InChIInChI=1S/C6H11BO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3
InChIKeyYSOXTLRDBUIFGH-UHFFFAOYSA-N
XLogP0.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethyl butanoate
CID 21202083
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
CID 87647734
CID 87647734
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
1-formyloxyethyl butanoate
CID 54235883
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
1-(dimethylamino)propan-2-yl butanoate
CID 23423565
1-(dipropylamino)ethyl butanoate
CID 21484662
1-aminopropyl butanoate
CID 174612990
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777

Frequently Asked Questions

What is the IUPAC name of CID 174077427?
The IUPAC name of CID 174077427 (CID 174077427) is not available.
What is the SMILES notation for CID 174077427?
The canonical SMILES for CID 174077427 is [B]C(C)OC(=O)CCC.
What is the InChIKey of CID 174077427?
The InChIKey is YSOXTLRDBUIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-3-4-6(8)9-5(2)7/h5H,3-4H2,1-2H3.
What are the key properties of CID 174077427?
CID 174077427 has a molecular weight of 125.96 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174077427 is sourced from PubChem (CID 174077427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).