CID 174102953

C20H29B — CID 174102953

IUPAC—
SMILES[B]C1CCC(C2CCC(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C20H29B/c1-14-4-3-5-20(15(14)2)18-8-6-16(7-9-18)17-10-12-19(21)13-11-17/h3-5,16-19H,6-13H2,1-2H3
InChIKeyFDXXUQYNFOQNCU-UHFFFAOYSA-N
MW280.26 g/mol
LogP5.72
Rot. Bonds2

About CID 174102953

CID 174102953 (PubChem CID 174102953) has the molecular formula C20H29B and a molecular weight of 280.26 g/mol.

Molecular Properties

Compound NameCID 174102953
PubChem CID174102953
Molecular FormulaC20H29B
Molecular Weight280.26 g/mol
Exact Mass280.24
IUPAC Name—
SMILES[B]C1CCC(C2CCC(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C20H29B/c1-14-4-3-5-20(15(14)2)18-8-6-16(7-9-18)17-10-12-19(21)13-11-17/h3-5,16-19H,6-13H2,1-2H3
InChIKeyFDXXUQYNFOQNCU-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.26
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 174102953 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dimethylphenyl)cyclodecane
CID 21161883
1-cyclopropyl-2,3-dimethylbenzene;ethane;formic acid
CID 144560479
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
(2R)-2-(2,3-dimethylphenyl)azetidine
CID 130714481
(3-cyclopropyl-2-methylphenyl)boronic acid
CID 124706850
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
1-cyclopropyl-2-iodo-3,4-dimethylbenzene
CID 170981929
1-cyclopropyl-2-ethenyl-3-methylbenzene
CID 145207304
trans-(1S,2R)-2-(2,3-dimethylphenyl)cyclopentan-1-ol
CID 91657986
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
2-[4-(2-fluoro-3-methylphenyl)cyclohexyl]oxane
CID 134447528

Frequently Asked Questions

What is the IUPAC name of CID 174102953?
The IUPAC name of CID 174102953 (CID 174102953) is not available.
What is the SMILES notation for CID 174102953?
The canonical SMILES for CID 174102953 is [B]C1CCC(C2CCC(c3cccc(C)c3C)CC2)CC1.
What is the InChIKey of CID 174102953?
The InChIKey is FDXXUQYNFOQNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29B/c1-14-4-3-5-20(15(14)2)18-8-6-16(7-9-18)17-10-12-19(21)13-11-17/h3-5,16-19H,6-13H2,1-2H3.
What are the key properties of CID 174102953?
CID 174102953 has a molecular weight of 280.26 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102953 is sourced from PubChem (CID 174102953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).