CID 174021420

C7H6B6O — CID 174021420

IUPAC—
SMILES[B]C([B])([B])C(O)(CCC#C)C([B])([B])[B]
InChIInChI=1S/C7H6B6O/c1-2-3-4-5(14,6(8,9)10)7(11,12)13/h1,14H,3-4H2
InChIKeyKNRCLIDUDDOFFU-UHFFFAOYSA-N
MW171.00 g/mol
LogP-1.71
Rot. Bonds4

About CID 174021420

CID 174021420 (PubChem CID 174021420) has the molecular formula C7H6B6O and a molecular weight of 171.00 g/mol.

Molecular Properties

Compound NameCID 174021420
PubChem CID174021420
Molecular FormulaC7H6B6O
Molecular Weight171.00 g/mol
Exact Mass172.10
IUPAC Name—
SMILES[B]C([B])([B])C(O)(CCC#C)C([B])([B])[B]
InChIInChI=1S/C7H6B6O/c1-2-3-4-5(14,6(8,9)10)7(11,12)13/h1,14H,3-4H2
InChIKeyKNRCLIDUDDOFFU-UHFFFAOYSA-N
XLogP-1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-5-yn-2-ol
CID 10996988
2-methyl-4-(2-methylpropyl)oct-7-yn-4-ol
CID 114865146
2-methyl-1-(methylamino)hex-5-yn-2-ol
CID 66038408
2-(4-chlorophenyl)hex-5-yn-2-ol
CID 63656672
9,9-dimethyldec-1-yne
CID 169300385
16,16,16-trifluorohexadec-1-yne
CID 102581586
2-methyl-1-(2-methylpropylamino)hex-5-yn-2-ol
CID 66037293
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
2,2-difluorohex-5-yne-1,1-diamine
CID 88665682
2-thiophen-2-ylhex-5-yn-2-ol
CID 63656687
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
barium(2+);hexa-1,5-diyne;hydride
CID 173374880

Frequently Asked Questions

What is the IUPAC name of CID 174021420?
The IUPAC name of CID 174021420 (CID 174021420) is not available.
What is the SMILES notation for CID 174021420?
The canonical SMILES for CID 174021420 is [B]C([B])([B])C(O)(CCC#C)C([B])([B])[B].
What is the InChIKey of CID 174021420?
The InChIKey is KNRCLIDUDDOFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6B6O/c1-2-3-4-5(14,6(8,9)10)7(11,12)13/h1,14H,3-4H2.
What are the key properties of CID 174021420?
CID 174021420 has a molecular weight of 171.00 g/mol, XLogP of -1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021420 is sourced from PubChem (CID 174021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).