ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate

C15H26O5 — CID 91552428

IUPACethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
SMILESC=C.CCC(C)C(=O)OC1CCC(COC=O)CC1O
InChIInChI=1S/C13H22O5.C2H4/c1-3-9(2)13(16)18-12-5-4-10(6-11(12)15)7-17-8-14;1-2/h8-12,15H,3-7H2,1-2H3;1-2H2
InChIKeyUTEDDAICTAQHPS-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.08
Rot. Bonds6

About ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate

ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate (PubChem CID 91552428) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Nameethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
PubChem CID91552428
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nameethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
SMILESC=C.CCC(C)C(=O)OC1CCC(COC=O)CC1O
InChIInChI=1S/C13H22O5.C2H4/c1-3-9(2)13(16)18-12-5-4-10(6-11(12)15)7-17-8-14;1-2/h8-12,15H,3-7H2,1-2H3;1-2H2
InChIKeyUTEDDAICTAQHPS-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate?
The IUPAC name of ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate (CID 91552428) is ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate.
What is the SMILES notation for ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate?
The canonical SMILES for ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate is C=C.CCC(C)C(=O)OC1CCC(COC=O)CC1O.
What is the InChIKey of ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate?
The InChIKey is UTEDDAICTAQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C2H4/c1-3-9(2)13(16)18-12-5-4-10(6-11(12)15)7-17-8-14;1-2/h8-12,15H,3-7H2,1-2H3;1-2H2.
What are the key properties of ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate?
ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate has a molecular weight of 286.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 91552428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).