CID 88974455

C18H25BO3 — CID 88974455

IUPAC—
SMILES[B][C@@H]1C(C)C2C3(C=CC(=O)[C@@]2(C)CCC=O)CC1C(C)(O)C3
InChIInChI=1S/C18H25BO3/c1-11-14(19)12-9-18(10-17(12,3)22)7-5-13(21)16(2,15(11)18)6-4-8-20/h5,7-8,11-12,14-15,22H,4,6,9-10H2,1-3H3/t11?,12?,14-,15?,16-,17?,18?/m1/s1
InChIKeyLQWINGIKJKXGHT-QFEXFUTRSA-N
MW300.21 g/mol
LogP2.48
Rot. Bonds3

About CID 88974455

CID 88974455 (PubChem CID 88974455) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol.

Molecular Properties

Compound NameCID 88974455
PubChem CID88974455
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name—
SMILES[B][C@@H]1C(C)C2C3(C=CC(=O)[C@@]2(C)CCC=O)CC1C(C)(O)C3
InChIInChI=1S/C18H25BO3/c1-11-14(19)12-9-18(10-17(12,3)22)7-5-13(21)16(2,15(11)18)6-4-8-20/h5,7-8,11-12,14-15,22H,4,6,9-10H2,1-3H3/t11?,12?,14-,15?,16-,17?,18?/m1/s1
InChIKeyLQWINGIKJKXGHT-QFEXFUTRSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88974455?
The IUPAC name of CID 88974455 (CID 88974455) is not available.
What is the SMILES notation for CID 88974455?
The canonical SMILES for CID 88974455 is [B][C@@H]1C(C)C2C3(C=CC(=O)[C@@]2(C)CCC=O)CC1C(C)(O)C3.
What is the InChIKey of CID 88974455?
The InChIKey is LQWINGIKJKXGHT-QFEXFUTRSA-N. The full InChI is InChI=1S/C18H25BO3/c1-11-14(19)12-9-18(10-17(12,3)22)7-5-13(21)16(2,15(11)18)6-4-8-20/h5,7-8,11-12,14-15,22H,4,6,9-10H2,1-3H3/t11?,12?,14-,15?,16-,17?,18?/m1/s1.
What are the key properties of CID 88974455?
CID 88974455 has a molecular weight of 300.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88974455 is sourced from PubChem (CID 88974455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).