CID 162735116

C11H17BO — CID 162735116

IUPAC—
SMILES[B]C1=CCC(C)(OCCC=C)CC1
InChIInChI=1S/C11H17BO/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h3,5H,1,4,6-9H2,2H3
InChIKeyBTMDJCJLOASELQ-UHFFFAOYSA-N
MW176.07 g/mol
LogP2.57
Rot. Bonds4

About CID 162735116

CID 162735116 (PubChem CID 162735116) has the molecular formula C11H17BO and a molecular weight of 176.07 g/mol.

Molecular Properties

Compound NameCID 162735116
PubChem CID162735116
Molecular FormulaC11H17BO
Molecular Weight176.07 g/mol
Exact Mass176.14
IUPAC Name—
SMILES[B]C1=CCC(C)(OCCC=C)CC1
InChIInChI=1S/C11H17BO/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h3,5H,1,4,6-9H2,2H3
InChIKeyBTMDJCJLOASELQ-UHFFFAOYSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.07
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 162735116?
The IUPAC name of CID 162735116 (CID 162735116) is not available.
What is the SMILES notation for CID 162735116?
The canonical SMILES for CID 162735116 is [B]C1=CCC(C)(OCCC=C)CC1.
What is the InChIKey of CID 162735116?
The InChIKey is BTMDJCJLOASELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO/c1-3-4-9-13-11(2)7-5-10(12)6-8-11/h3,5H,1,4,6-9H2,2H3.
What are the key properties of CID 162735116?
CID 162735116 has a molecular weight of 176.07 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162735116 is sourced from PubChem (CID 162735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).