5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

C13H21BO — CID 12536901

IUPAC5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1CC(CC=C)CC(OC)=C1C
InChIInChI=1S/C13H21BO/c1-5-7-12-9-13(15-4)11(3)14(10-12)8-6-2/h5-6,12H,1-2,7-10H2,3-4H3
InChIKeyPNZVKTITCRMQBG-UHFFFAOYSA-N
MW204.12 g/mol
LogP3.72
Rot. Bonds5

About 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (PubChem CID 12536901) has the molecular formula C13H21BO and a molecular weight of 204.12 g/mol. Its IUPAC name is 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.

Molecular Properties

Compound Name5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
PubChem CID12536901
Molecular FormulaC13H21BO
Molecular Weight204.12 g/mol
Exact Mass204.17
IUPAC Name5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1CC(CC=C)CC(OC)=C1C
InChIInChI=1S/C13H21BO/c1-5-7-12-9-13(15-4)11(3)14(10-12)8-6-2/h5-6,12H,1-2,7-10H2,3-4H3
InChIKeyPNZVKTITCRMQBG-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 53.72
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

(Z)-5-methoxy-2-methylnon-4-ene
CID 13863840
7-Methoxy-3-allyl-3-borabicyclo[3.3.1]non-6-ene
CID 129808711
4-Methyl-2-(2-methylpropyl)-4h-pyran
CID 129831003
5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
CID 134890538
5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
CID 134890670
(Z)-3-methoxy-6-methylhept-2-ene
CID 144520603
5-Ethyl-1-methoxycyclohexene
CID 20600624
4-[[(E)-prop-1-enoxy]methyl]cyclohexene
CID 21996715
4-Ethyl-1-methoxycyclohexene
CID 23329926
4-Ethyl-1-methoxycyclopentene
CID 54180224
4-(Prop-1-enoxymethyl)cyclohexene
CID 54529746
(5R)-5-ethyl-1-methoxycyclohexene
CID 59111243

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The IUPAC name of 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (CID 12536901) is 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.
What is the SMILES notation for 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The canonical SMILES for 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is C=CCB1CC(CC=C)CC(OC)=C1C.
What is the InChIKey of 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The InChIKey is PNZVKTITCRMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO/c1-5-7-12-9-13(15-4)11(3)14(10-12)8-6-2/h5-6,12H,1-2,7-10H2,3-4H3.
What are the key properties of 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine has a molecular weight of 204.12 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is sourced from PubChem (CID 12536901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).