CID 169256338

C8H13B — CID 169256338

IUPAC—
SMILES[B]C1=C(C)CC(C)(C)C1
InChIInChI=1S/C8H13B/c1-6-4-8(2,3)5-7(6)9/h4-5H2,1-3H3
InChIKeyGKJRSGAZEBVARN-UHFFFAOYSA-N
MW120.00 g/mol
LogP2.25
Rot. Bonds

About CID 169256338

CID 169256338 (PubChem CID 169256338) has the molecular formula C8H13B and a molecular weight of 120.00 g/mol.

Molecular Properties

Compound NameCID 169256338
PubChem CID169256338
Molecular FormulaC8H13B
Molecular Weight120.00 g/mol
Exact Mass120.11
IUPAC Name—
SMILES[B]C1=C(C)CC(C)(C)C1
InChIInChI=1S/C8H13B/c1-6-4-8(2,3)5-7(6)9/h4-5H2,1-3H3
InChIKeyGKJRSGAZEBVARN-UHFFFAOYSA-N
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.00
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,2,4,4-tetramethylcyclopentene
CID 144931776
ethanamine;2,3,5,5-tetramethylcyclohex-2-en-1-one
CID 175273412
methane;1,2,4,4-tetramethylcyclohexene
CID 153358945
2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
CID 175841517
2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 22623478
1,2,4,4,6-pentamethylcycloheptene
CID 91222128
N,N-dimethyl-N'-prop-1-en-2-yl-N'-(2,4,4-trimethylcyclopenten-1-yl)ethane-1,2-diamine
CID 123502880
2,5-dimethylbicyclo[3.1.0]hex-1-ene
CID 91551735
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 15673983
3,4,4-trimethylcyclopent-2-ene-1-thione
CID 71436821
2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)sulfanylacetaldehyde
CID 12669837
2-anilino-3,5,5-trimethylcyclohex-2-en-1-one
CID 141490074

Frequently Asked Questions

What is the IUPAC name of CID 169256338?
The IUPAC name of CID 169256338 (CID 169256338) is not available.
What is the SMILES notation for CID 169256338?
The canonical SMILES for CID 169256338 is [B]C1=C(C)CC(C)(C)C1.
What is the InChIKey of CID 169256338?
The InChIKey is GKJRSGAZEBVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13B/c1-6-4-8(2,3)5-7(6)9/h4-5H2,1-3H3.
What are the key properties of CID 169256338?
CID 169256338 has a molecular weight of 120.00 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169256338 is sourced from PubChem (CID 169256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).