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

C13H21BO — CID 134890538

IUPAC5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(OCC)CC(CC=C)C1
InChIInChI=1S/C13H21BO/c1-4-7-12-9-13(15-6-3)11-14(10-12)8-5-2/h4-5,11-12H,1-2,6-10H2,3H3
InChIKeyDZWYXMKBYQUHFQ-UHFFFAOYSA-N
MW204.12 g/mol
LogP3.72
Rot. Bonds6

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

5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (PubChem CID 134890538) has the molecular formula C13H21BO and a molecular weight of 204.12 g/mol. Its IUPAC name is 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.

Molecular Properties

Compound Name5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
PubChem CID134890538
Molecular FormulaC13H21BO
Molecular Weight204.12 g/mol
Exact Mass204.17
IUPAC Name5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(OCC)CC(CC=C)C1
InChIInChI=1S/C13H21BO/c1-4-7-12-9-13(15-6-3)11-14(10-12)8-5-2/h4-5,11-12H,1-2,6-10H2,3H3
InChIKeyDZWYXMKBYQUHFQ-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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

3-Methoxy-1,5-diallyl-2-methyl-1-boracyclohex-2-ene
CID 12536901
(4-Ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane
CID 134890639
5-methoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
CID 134890670
4-Methyl-6-[(2-methylpropan-2-yl)oxy]hex-1-ene
CID 118367991
4-Ethyl-2-methylideneoxane
CID 122595913
6-(3-Methylbutan-2-yloxy)hex-1-ene
CID 123623641
2-Ethoxy-4-ethylhex-1-ene
CID 129106990
2,3-dimethyl-3,4-dihydro-2H-pyran;ethane
CID 141838717
Ethane;4-methyl-2-methylideneoxane
CID 143714590
Ethane;4-ethenyloxane
CID 143725048
1-(3-Methylpentoxy)hex-1-ene
CID 173340356
2-Butoxy-4-ethylhexa-1,5-diene
CID 174282673

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The IUPAC name of 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (CID 134890538) is 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.
What is the SMILES notation for 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The canonical SMILES for 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is C=CCB1C=C(OCC)CC(CC=C)C1.
What is the InChIKey of 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The InChIKey is DZWYXMKBYQUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO/c1-4-7-12-9-13(15-6-3)11-14(10-12)8-5-2/h4-5,11-12H,1-2,6-10H2,3H3.
What are the key properties of 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine has a molecular weight of 204.12 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is sourced from PubChem (CID 134890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).