(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane

C12H23BO3 — CID 134890639

IUPAC(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane
SMILESC=CCC(CB(OC)OC)CC(=C)OCC
InChIInChI=1S/C12H23BO3/c1-6-8-12(9-11(3)16-7-2)10-13(14-4)15-5/h6,12H,1,3,7-10H2,2,4-5H3
InChIKeyGTXAWFFBVGJZTA-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.90
Rot. Bonds10

About (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane

(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane (PubChem CID 134890639) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol. Its IUPAC name is (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane.

Molecular Properties

Compound Name(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane
PubChem CID134890639
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane
SMILESC=CCC(CB(OC)OC)CC(=C)OCC
InChIInChI=1S/C12H23BO3/c1-6-8-12(9-11(3)16-7-2)10-13(14-4)15-5/h6,12H,1,3,7-10H2,2,4-5H3
InChIKeyGTXAWFFBVGJZTA-UHFFFAOYSA-N
XLogP2.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(E)-6-butoxy-1-(3-methylbutoxy)hex-1-ene
CID 118297175
4-Methyl-6-[(2-methylpropan-2-yl)oxy]hex-1-ene
CID 118367991
2-Ethoxy-4-ethylhex-1-ene
CID 129106990
Ethoxy-iodo-(3-methylhex-5-enoxy)borane
CID 173683218
2-Butoxy-4-ethylhexa-1,5-diene
CID 174282673
CID 176571049
CID 176571049

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane?
The IUPAC name of (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane (CID 134890639) is (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane.
What is the SMILES notation for (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane?
The canonical SMILES for (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane is C=CCC(CB(OC)OC)CC(=C)OCC.
What is the InChIKey of (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane?
The InChIKey is GTXAWFFBVGJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO3/c1-6-8-12(9-11(3)16-7-2)10-13(14-4)15-5/h6,12H,1,3,7-10H2,2,4-5H3.
What are the key properties of (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane?
(4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane has a molecular weight of 226.12 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-prop-2-enylpent-4-enyl)-dimethoxyborane is sourced from PubChem (CID 134890639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).