CID 89327797

C15H21BO — CID 89327797

IUPAC—
SMILES[B]C1=CC[C@@H](/C=C/[C@@H]2CC=C(OC)CC2)CC1
InChIInChI=1S/C15H21BO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-3,8,10,12-13H,4-7,9,11H2,1H3/b3-2+/t12-,13-/m1/s1
InChIKeyVXKPDHUSHWSPNE-XCUNLHGCSA-N
MW228.14 g/mol
LogP3.73
Rot. Bonds3

About CID 89327797

CID 89327797 (PubChem CID 89327797) has the molecular formula C15H21BO and a molecular weight of 228.14 g/mol.

Molecular Properties

Compound NameCID 89327797
PubChem CID89327797
Molecular FormulaC15H21BO
Molecular Weight228.14 g/mol
Exact Mass228.17
IUPAC Name—
SMILES[B]C1=CC[C@@H](/C=C/[C@@H]2CC=C(OC)CC2)CC1
InChIInChI=1S/C15H21BO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-3,8,10,12-13H,4-7,9,11H2,1H3/b3-2+/t12-,13-/m1/s1
InChIKeyVXKPDHUSHWSPNE-XCUNLHGCSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89327797?
The IUPAC name of CID 89327797 (CID 89327797) is not available.
What is the SMILES notation for CID 89327797?
The canonical SMILES for CID 89327797 is [B]C1=CC[C@@H](/C=C/[C@@H]2CC=C(OC)CC2)CC1.
What is the InChIKey of CID 89327797?
The InChIKey is VXKPDHUSHWSPNE-XCUNLHGCSA-N. The full InChI is InChI=1S/C15H21BO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-3,8,10,12-13H,4-7,9,11H2,1H3/b3-2+/t12-,13-/m1/s1.
What are the key properties of CID 89327797?
CID 89327797 has a molecular weight of 228.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89327797 is sourced from PubChem (CID 89327797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).