5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

C12H19BO — CID 134890670

IUPAC5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(OC)CC(CC=C)C1
InChIInChI=1S/C12H19BO/c1-4-6-11-8-12(14-3)10-13(9-11)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3
InChIKeyKNGPBBQPPKDYEI-UHFFFAOYSA-N
MW190.09 g/mol
LogP3.33
Rot. Bonds5

About 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (PubChem CID 134890670) has the molecular formula C12H19BO and a molecular weight of 190.09 g/mol. Its IUPAC name is 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.

Molecular Properties

Compound Name5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
PubChem CID134890670
Molecular FormulaC12H19BO
Molecular Weight190.09 g/mol
Exact Mass190.15
IUPAC Name5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(OC)CC(CC=C)C1
InChIInChI=1S/C12H19BO/c1-4-6-11-8-12(14-3)10-13(9-11)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3
InChIKeyKNGPBBQPPKDYEI-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-1,5-diallyl-2-methyl-1-boracyclohex-2-ene
CID 12536901
5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
CID 134890538
(4-Ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane
CID 134890639
2,3-dimethyl-3,4-dihydro-2H-pyran;ethane
CID 141838717
2-Butoxy-4-ethylhexa-1,5-diene
CID 174282673

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The IUPAC name of 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (CID 134890670) is 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.
What is the SMILES notation for 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The canonical SMILES for 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is C=CCB1C=C(OC)CC(CC=C)C1.
What is the InChIKey of 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The InChIKey is KNGPBBQPPKDYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO/c1-4-6-11-8-12(14-3)10-13(9-11)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3.
What are the key properties of 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine has a molecular weight of 190.09 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is sourced from PubChem (CID 134890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).