ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene

C23H36O8 — CID 143849702

IUPACethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene
SMILESCC.CCC/C=C(/C)OC.COc1ccc(OC2OCC(OC(C)=O)C2OC=O)cc1
InChIInChI=1S/C14H16O7.C7H14O.C2H6/c1-9(16)20-12-7-18-14(13(12)19-8-15)21-11-5-3-10(17-2)4-6-11;1-4-5-6-7(2)8-3;1-2/h3-6,8,12-14H,7H2,1-2H3;6H,4-5H2,1-3H3;1-2H3/b;7-6-;
InChIKeyPRHITSLTMZECLQ-IICHUWEQSA-N
MW440.53 g/mol
LogP4.27
Rot. Bonds9

About ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene

ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene (PubChem CID 143849702) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene.

Molecular Properties

Compound Nameethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene
PubChem CID143849702
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Nameethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene
SMILESCC.CCC/C=C(/C)OC.COc1ccc(OC2OCC(OC(C)=O)C2OC=O)cc1
InChIInChI=1S/C14H16O7.C7H14O.C2H6/c1-9(16)20-12-7-18-14(13(12)19-8-15)21-11-5-3-10(17-2)4-6-11;1-4-5-6-7(2)8-3;1-2/h3-6,8,12-14H,7H2,1-2H3;6H,4-5H2,1-3H3;1-2H3/b;7-6-;
InChIKeyPRHITSLTMZECLQ-IICHUWEQSA-N
XLogP4.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene?
The IUPAC name of ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene (CID 143849702) is ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene.
What is the SMILES notation for ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene?
The canonical SMILES for ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene is CC.CCC/C=C(/C)OC.COc1ccc(OC2OCC(OC(C)=O)C2OC=O)cc1.
What is the InChIKey of ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene?
The InChIKey is PRHITSLTMZECLQ-IICHUWEQSA-N. The full InChI is InChI=1S/C14H16O7.C7H14O.C2H6/c1-9(16)20-12-7-18-14(13(12)19-8-15)21-11-5-3-10(17-2)4-6-11;1-4-5-6-7(2)8-3;1-2/h3-6,8,12-14H,7H2,1-2H3;6H,4-5H2,1-3H3;1-2H3/b;7-6-;.
What are the key properties of ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene?
ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene has a molecular weight of 440.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate;(Z)-2-methoxyhex-2-ene is sourced from PubChem (CID 143849702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).