CID 90985110

C12H18B — CID 90985110

IUPAC—
SMILESCCCCC#C[B]C#CCCCC
InChIInChI=1S/C12H18B/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-8H2,1-2H3
InChIKeyMKBMUCFVLUNGCE-UHFFFAOYSA-N
MW173.09 g/mol
LogP2.99
Rot. Bonds4

About CID 90985110

CID 90985110 (PubChem CID 90985110) has the molecular formula C12H18B and a molecular weight of 173.09 g/mol.

Molecular Properties

Compound NameCID 90985110
PubChem CID90985110
Molecular FormulaC12H18B
Molecular Weight173.09 g/mol
Exact Mass173.15
IUPAC Name—
SMILESCCCCC#C[B]C#CCCCC
InChIInChI=1S/C12H18B/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-8H2,1-2H3
InChIKeyMKBMUCFVLUNGCE-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pentadeca-5,10-diyne
CID 15530767
tetradeca-4,9-diyne
CID 173328648
hex-1-ynoxy(trimethyl)silane
CID 15313177
hex-1-ynyl(trimethyl)stannane
CID 10933747
triethyl(hex-1-ynyl)boranuide
CID 13486541
hex-1-yn-1-amine
CID 15451863
methane;bis(oct-3-yne)
CID 159540057
(Hex-1-yn-1-yl)silane
CID 13112953
1-fluorohex-1-yne
CID 87549340
cobalt;hept-2-yne
CID 174831630
O-(2-methylnon-4-yn-3-yloxy)hydroxylamine
CID 102151294
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of CID 90985110?
The IUPAC name of CID 90985110 (CID 90985110) is not available.
What is the SMILES notation for CID 90985110?
The canonical SMILES for CID 90985110 is CCCCC#C[B]C#CCCCC.
What is the InChIKey of CID 90985110?
The InChIKey is MKBMUCFVLUNGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18B/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of CID 90985110?
CID 90985110 has a molecular weight of 173.09 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90985110 is sourced from PubChem (CID 90985110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).