CID 173495627

C8H13B — CID 173495627

IUPAC—
SMILES[B][C@@H](C)C/C(C)=C\C=C
InChIInChI=1S/C8H13B/c1-4-5-7(2)6-8(3)9/h4-5,8H,1,6H2,2-3H3/b7-5-/t8-/m0/s1
InChIKeyCUNBKBNRWZQXOG-TVSKSKRASA-N
MW120.00 g/mol
LogP2.49
Rot. Bonds3

About CID 173495627

CID 173495627 (PubChem CID 173495627) has the molecular formula C8H13B and a molecular weight of 120.00 g/mol.

Molecular Properties

Compound NameCID 173495627
PubChem CID173495627
Molecular FormulaC8H13B
Molecular Weight120.00 g/mol
Exact Mass120.11
IUPAC Name—
SMILES[B][C@@H](C)C/C(C)=C\C=C
InChIInChI=1S/C8H13B/c1-4-5-7(2)6-8(3)9/h4-5,8H,1,6H2,2-3H3/b7-5-/t8-/m0/s1
InChIKeyCUNBKBNRWZQXOG-TVSKSKRASA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.00
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-methylhepta-4,6-dien-2-amine
CID 144723501
(3Z,5E)-6,8-dimethylnona-1,3,5-triene
CID 174045679
(3Z,5Z)-6,8-dimethylnona-1,3,5-triene;ethane
CID 145049129
4,6-dimethylocta-1,3,6-triene
CID 59970849
(3E)-4,5,7-trimethylocta-1,3,7-triene
CID 178162808
(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226074
(2S)-3-methylhexa-3,5-dien-2-ol
CID 91237293
(3E)-4-ethyl-5-methylhexa-1,3-diene
CID 142915962
(3E)-4,8-dimethylundeca-1,3,7-triene
CID 172676180
4-methylnona-1,3-diene
CID 71327710
ethane;(3Z,6Z)-4-methylnona-1,3,6,8-tetraene
CID 142891665
(3Z)-7-chloro-4-methylhepta-1,3-diene
CID 130195022

Frequently Asked Questions

What is the IUPAC name of CID 173495627?
The IUPAC name of CID 173495627 (CID 173495627) is not available.
What is the SMILES notation for CID 173495627?
The canonical SMILES for CID 173495627 is [B][C@@H](C)C/C(C)=C\C=C.
What is the InChIKey of CID 173495627?
The InChIKey is CUNBKBNRWZQXOG-TVSKSKRASA-N. The full InChI is InChI=1S/C8H13B/c1-4-5-7(2)6-8(3)9/h4-5,8H,1,6H2,2-3H3/b7-5-/t8-/m0/s1.
What are the key properties of CID 173495627?
CID 173495627 has a molecular weight of 120.00 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173495627 is sourced from PubChem (CID 173495627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).