(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane

C23H35BO — CID 66925475

IUPAC(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane
SMILESC=CCB(CC=C)c1cccc(OCCCCCCCC)c1CC=C
InChIInChI=1S/C23H35BO/c1-5-9-10-11-12-13-20-25-23-17-14-16-22(21(23)15-6-2)24(18-7-3)19-8-4/h6-8,14,16-17H,2-5,9-13,15,18-20H2,1H3
InChIKeyJSDVYIIEYNYYDT-UHFFFAOYSA-N
MW338.34 g/mol
LogP6.23
Rot. Bonds15

About (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane

(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane (PubChem CID 66925475) has the molecular formula C23H35BO and a molecular weight of 338.34 g/mol. Its IUPAC name is (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane.

Molecular Properties

Compound Name(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane
PubChem CID66925475
Molecular FormulaC23H35BO
Molecular Weight338.34 g/mol
Exact Mass338.28
IUPAC Name(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane
SMILESC=CCB(CC=C)c1cccc(OCCCCCCCC)c1CC=C
InChIInChI=1S/C23H35BO/c1-5-9-10-11-12-13-20-25-23-17-14-16-22(21(23)15-6-2)24(18-7-3)19-8-4/h6-8,14,16-17H,2-5,9-13,15,18-20H2,1H3
InChIKeyJSDVYIIEYNYYDT-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779
1-ethenyl-2-heptadecoxybenzene
CID 139672731
2-ethyl-3-hexoxyphenol
CID 118561746
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2,6-diheptoxyphenol
CID 57426104
2,6-di(nonoxy)phenol
CID 22024876
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
3-tetradecoxybenzene-1,2-diol
CID 152769078
N-[2-(7-pentoxy-8-prop-2-enylnaphthalen-1-yl)ethyl]acetamide
CID 22912537
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-octoxy-3-prop-2-enoxybenzene
CID 14202237

Frequently Asked Questions

What is the IUPAC name of (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane?
The IUPAC name of (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane (CID 66925475) is (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane.
What is the SMILES notation for (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane?
The canonical SMILES for (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane is C=CCB(CC=C)c1cccc(OCCCCCCCC)c1CC=C.
What is the InChIKey of (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane?
The InChIKey is JSDVYIIEYNYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BO/c1-5-9-10-11-12-13-20-25-23-17-14-16-22(21(23)15-6-2)24(18-7-3)19-8-4/h6-8,14,16-17H,2-5,9-13,15,18-20H2,1H3.
What are the key properties of (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane?
(3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane has a molecular weight of 338.34 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octoxy-2-prop-2-enylphenyl)-bis(prop-2-enyl)borane is sourced from PubChem (CID 66925475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).