CID 89152245

C8H9BO — CID 89152245

IUPAC—
SMILES[B]C(=C/C)/C(C=O)=C\C=C
InChIInChI=1S/C8H9BO/c1-3-5-7(6-10)8(9)4-2/h3-6H,1H2,2H3/b7-5-,8-4+
InChIKeyDCVXNCCQRXKKCO-DZAKWUEVSA-N
MW131.97 g/mol
LogP1.37
Rot. Bonds3

About CID 89152245

CID 89152245 (PubChem CID 89152245) has the molecular formula C8H9BO and a molecular weight of 131.97 g/mol.

Molecular Properties

Compound NameCID 89152245
PubChem CID89152245
Molecular FormulaC8H9BO
Molecular Weight131.97 g/mol
Exact Mass132.07
IUPAC Name—
SMILES[B]C(=C/C)/C(C=O)=C\C=C
InChIInChI=1S/C8H9BO/c1-3-5-7(6-10)8(9)4-2/h3-6H,1H2,2H3/b7-5-,8-4+
InChIKeyDCVXNCCQRXKKCO-DZAKWUEVSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.97
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
CID 143612783
(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
CID 135199697
ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
CID 143778379
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
(2E,4Z)-N-methyl-2-[(2E)-1-oxopenta-2,4-dien-2-yl]hexa-2,4-dienamide
CID 143603280
(2E)-2-(methyliminomethyl)penta-2,4-dienamide
CID 143715674
ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
(1Z,3Z)-3-[(Z)-but-2-en-2-yl]hexa-1,3,5-trien-1-amine
CID 166956993
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
acetaldehyde;buta-1,3-diene
CID 157419668

Frequently Asked Questions

What is the IUPAC name of CID 89152245?
The IUPAC name of CID 89152245 (CID 89152245) is not available.
What is the SMILES notation for CID 89152245?
The canonical SMILES for CID 89152245 is [B]C(=C/C)/C(C=O)=C\C=C.
What is the InChIKey of CID 89152245?
The InChIKey is DCVXNCCQRXKKCO-DZAKWUEVSA-N. The full InChI is InChI=1S/C8H9BO/c1-3-5-7(6-10)8(9)4-2/h3-6H,1H2,2H3/b7-5-,8-4+.
What are the key properties of CID 89152245?
CID 89152245 has a molecular weight of 131.97 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89152245 is sourced from PubChem (CID 89152245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).