CID 88879043

C9H15BO3 — CID 88879043

IUPAC—
SMILES[B]C(CC1CCOCC1)C(=O)OC
InChIInChI=1S/C9H15BO3/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3
InChIKeyULUPZUVOGFPXFF-UHFFFAOYSA-N
MW182.03 g/mol
LogP0.93
Rot. Bonds3

About CID 88879043

CID 88879043 (PubChem CID 88879043) has the molecular formula C9H15BO3 and a molecular weight of 182.03 g/mol.

Molecular Properties

Compound NameCID 88879043
PubChem CID88879043
Molecular FormulaC9H15BO3
Molecular Weight182.03 g/mol
Exact Mass182.11
IUPAC Name—
SMILES[B]C(CC1CCOCC1)C(=O)OC
InChIInChI=1S/C9H15BO3/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3
InChIKeyULUPZUVOGFPXFF-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
methyl 2-(oxan-4-ylmethylamino)propanoate
CID 62385686
methyl (2R)-2-amino-4-(oxan-4-yl)butanoate
CID 27282389
methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855
methyl 2-[hydroxy(oxan-4-yl)methyl]butanoate
CID 62395274
methyl 2-methyl-3-[methyl(oxan-4-ylmethyl)amino]propanoate
CID 62386645
2-amino-3-(oxan-4-yl)propanamide
CID 64990540
methyl 3-(oxan-4-yl)propanoate
CID 55296577
3-methoxy-N-methyl-1-(oxan-4-yl)butan-2-amine
CID 79617524
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
1-(oxan-4-yl)propan-2-amine
CID 21054632
(2S)-1-(oxan-4-yl)propan-2-amine
CID 94422387

Frequently Asked Questions

What is the IUPAC name of CID 88879043?
The IUPAC name of CID 88879043 (CID 88879043) is not available.
What is the SMILES notation for CID 88879043?
The canonical SMILES for CID 88879043 is [B]C(CC1CCOCC1)C(=O)OC.
What is the InChIKey of CID 88879043?
The InChIKey is ULUPZUVOGFPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO3/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8H,2-6H2,1H3.
What are the key properties of CID 88879043?
CID 88879043 has a molecular weight of 182.03 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88879043 is sourced from PubChem (CID 88879043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).