2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane

C19H27BO4 — CID 174089313

IUPAC2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCC#Cc1ccc(B2OC(C)(C)C(C)(CC)O2)c(OCOCC)c1
InChIInChI=1S/C19H27BO4/c1-7-10-15-11-12-16(17(13-15)22-14-21-9-3)20-23-18(4,5)19(6,8-2)24-20/h11-13H,8-9,14H2,1-6H3
InChIKeyLTSGSCCEUAKZIU-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.12
Rot. Bonds6

About 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane

2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 174089313) has the molecular formula C19H27BO4 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID174089313
Molecular FormulaC19H27BO4
Molecular Weight330.23 g/mol
Exact Mass330.20
IUPAC Name2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCC#Cc1ccc(B2OC(C)(C)C(C)(CC)O2)c(OCOCC)c1
InChIInChI=1S/C19H27BO4/c1-7-10-15-11-12-16(17(13-15)22-14-21-9-3)20-23-18(4,5)19(6,8-2)24-20/h11-13H,8-9,14H2,1-6H3
InChIKeyLTSGSCCEUAKZIU-UHFFFAOYSA-N
XLogP3.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 174089313) is 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane is CC#Cc1ccc(B2OC(C)(C)C(C)(CC)O2)c(OCOCC)c1.
What is the InChIKey of 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is LTSGSCCEUAKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO4/c1-7-10-15-11-12-16(17(13-15)22-14-21-9-3)20-23-18(4,5)19(6,8-2)24-20/h11-13H,8-9,14H2,1-6H3.
What are the key properties of 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 330.23 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174089313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).