ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate

C20H34O4 — CID 145437949

IUPACethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
SMILESC=CCOCCCCOCc1ccccc1C(=O)OC.CC.CC
InChIInChI=1S/C16H22O4.2C2H6/c1-3-10-19-11-6-7-12-20-13-14-8-4-5-9-15(14)16(17)18-2;2*1-2/h3-5,8-9H,1,6-7,10-13H2,2H3;2*1-2H3
InChIKeyLFFYTWBBYYVUCC-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.03
Rot. Bonds10

About ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate

ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate (PubChem CID 145437949) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
PubChem CID145437949
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Nameethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
SMILESC=CCOCCCCOCc1ccccc1C(=O)OC.CC.CC
InChIInChI=1S/C16H22O4.2C2H6/c1-3-10-19-11-6-7-12-20-13-14-8-4-5-9-15(14)16(17)18-2;2*1-2/h3-5,8-9H,1,6-7,10-13H2,2H3;2*1-2H3
InChIKeyLFFYTWBBYYVUCC-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
CID 10244237
methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate
CID 134275170
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138
methyl 2-(penta-2,3-dienoxymethyl)benzoate
CID 10082663
methyl 2-(2-piperidin-4-ylethoxymethyl)benzoate
CID 53410600
1-[2-(prop-2-enoxymethyl)phenyl]pentan-1-one
CID 100963408
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
CID 145437842
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate?
The IUPAC name of ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate (CID 145437949) is ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate?
The canonical SMILES for ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate is C=CCOCCCCOCc1ccccc1C(=O)OC.CC.CC.
What is the InChIKey of ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate?
The InChIKey is LFFYTWBBYYVUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.2C2H6/c1-3-10-19-11-6-7-12-20-13-14-8-4-5-9-15(14)16(17)18-2;2*1-2/h3-5,8-9H,1,6-7,10-13H2,2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate?
ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate has a molecular weight of 338.49 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate is sourced from PubChem (CID 145437949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).