CID 174098586

C10H17BO2 — CID 174098586

IUPAC—
SMILES[B][C@H]1CC[C@](C)(C(C)CC(C)=O)O1
InChIInChI=1S/C10H17BO2/c1-7(6-8(2)12)10(3)5-4-9(11)13-10/h7,9H,4-6H2,1-3H3/t7?,9-,10-/m1/s1
InChIKeySWDQGSKETJQVEN-RWBYNWAKSA-N
MW180.06 g/mol
LogP1.67
Rot. Bonds3

About CID 174098586

CID 174098586 (PubChem CID 174098586) has the molecular formula C10H17BO2 and a molecular weight of 180.06 g/mol.

Molecular Properties

Compound NameCID 174098586
PubChem CID174098586
Molecular FormulaC10H17BO2
Molecular Weight180.06 g/mol
Exact Mass180.13
IUPAC Name—
SMILES[B][C@H]1CC[C@](C)(C(C)CC(C)=O)O1
InChIInChI=1S/C10H17BO2/c1-7(6-8(2)12)10(3)5-4-9(11)13-10/h7,9H,4-6H2,1-3H3/t7?,9-,10-/m1/s1
InChIKeySWDQGSKETJQVEN-RWBYNWAKSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174098586?
The IUPAC name of CID 174098586 (CID 174098586) is not available.
What is the SMILES notation for CID 174098586?
The canonical SMILES for CID 174098586 is [B][C@H]1CC[C@](C)(C(C)CC(C)=O)O1.
What is the InChIKey of CID 174098586?
The InChIKey is SWDQGSKETJQVEN-RWBYNWAKSA-N. The full InChI is InChI=1S/C10H17BO2/c1-7(6-8(2)12)10(3)5-4-9(11)13-10/h7,9H,4-6H2,1-3H3/t7?,9-,10-/m1/s1.
What are the key properties of CID 174098586?
CID 174098586 has a molecular weight of 180.06 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174098586 is sourced from PubChem (CID 174098586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).