CID 88555171

C12H15BO3 — CID 88555171

IUPAC—
SMILES[B]c1ccc(C(=O)OC)cc1OCCCC
InChIInChI=1S/C12H15BO3/c1-3-4-7-16-11-8-9(12(14)15-2)5-6-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZGKSGFSWWUAJAV-UHFFFAOYSA-N
MW218.06 g/mol
LogP1.45
Rot. Bonds5

About CID 88555171

CID 88555171 (PubChem CID 88555171) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol.

Molecular Properties

Compound NameCID 88555171
PubChem CID88555171
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name—
SMILES[B]c1ccc(C(=O)OC)cc1OCCCC
InChIInChI=1S/C12H15BO3/c1-3-4-7-16-11-8-9(12(14)15-2)5-6-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZGKSGFSWWUAJAV-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 4-nitro-3-octoxybenzoate
CID 18462171
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699

Frequently Asked Questions

What is the IUPAC name of CID 88555171?
The IUPAC name of CID 88555171 (CID 88555171) is not available.
What is the SMILES notation for CID 88555171?
The canonical SMILES for CID 88555171 is [B]c1ccc(C(=O)OC)cc1OCCCC.
What is the InChIKey of CID 88555171?
The InChIKey is ZGKSGFSWWUAJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO3/c1-3-4-7-16-11-8-9(12(14)15-2)5-6-10(11)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of CID 88555171?
CID 88555171 has a molecular weight of 218.06 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88555171 is sourced from PubChem (CID 88555171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).