[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate

C20H36O5 — CID 166944069

IUPAC[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate
SMILESC=C(OC1C(O)CC(C)OC1COC(=O)C(CC)CC)C(CC)CC
InChIInChI=1S/C20H36O5/c1-7-15(8-2)14(6)25-19-17(21)11-13(5)24-18(19)12-23-20(22)16(9-3)10-4/h13,15-19,21H,6-12H2,1-5H3
InChIKeyQMJAVEBHPNNADK-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.84
Rot. Bonds10

About [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate

[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate (PubChem CID 166944069) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate.

Molecular Properties

Compound Name[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate
PubChem CID166944069
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate
SMILESC=C(OC1C(O)CC(C)OC1COC(=O)C(CC)CC)C(CC)CC
InChIInChI=1S/C20H36O5/c1-7-15(8-2)14(6)25-19-17(21)11-13(5)24-18(19)12-23-20(22)16(9-3)10-4/h13,15-19,21H,6-12H2,1-5H3
InChIKeyQMJAVEBHPNNADK-UHFFFAOYSA-N
XLogP3.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate?
The IUPAC name of [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate (CID 166944069) is [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate.
What is the SMILES notation for [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate?
The canonical SMILES for [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate is C=C(OC1C(O)CC(C)OC1COC(=O)C(CC)CC)C(CC)CC.
What is the InChIKey of [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate?
The InChIKey is QMJAVEBHPNNADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-7-15(8-2)14(6)25-19-17(21)11-13(5)24-18(19)12-23-20(22)16(9-3)10-4/h13,15-19,21H,6-12H2,1-5H3.
What are the key properties of [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate?
[3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate has a molecular weight of 356.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethylpent-1-en-2-yloxy)-4-hydroxy-6-methyloxan-2-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 166944069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).