prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate

C19H30O7 — CID 59107244

IUPACprop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate
SMILESC=CC(=O)OCOC(=O)CCC1(C)CC(CC(=O)OCO)CC(C)(C)C1
InChIInChI=1S/C19H30O7/c1-5-15(21)25-13-26-16(22)6-7-19(4)10-14(8-17(23)24-12-20)9-18(2,3)11-19/h5,14,20H,1,6-13H2,2-4H3
InChIKeyPGWUNJYATAUGJZ-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.71
Rot. Bonds9

About prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate

prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate (PubChem CID 59107244) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate.

Molecular Properties

Compound Nameprop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate
PubChem CID59107244
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Nameprop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate
SMILESC=CC(=O)OCOC(=O)CCC1(C)CC(CC(=O)OCO)CC(C)(C)C1
InChIInChI=1S/C19H30O7/c1-5-15(21)25-13-26-16(22)6-7-19(4)10-14(8-17(23)24-12-20)9-18(2,3)11-19/h5,14,20H,1,6-13H2,2-4H3
InChIKeyPGWUNJYATAUGJZ-UHFFFAOYSA-N
XLogP2.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate?
The IUPAC name of prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate (CID 59107244) is prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate.
What is the SMILES notation for prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate?
The canonical SMILES for prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate is C=CC(=O)OCOC(=O)CCC1(C)CC(CC(=O)OCO)CC(C)(C)C1.
What is the InChIKey of prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate?
The InChIKey is PGWUNJYATAUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-5-15(21)25-13-26-16(22)6-7-19(4)10-14(8-17(23)24-12-20)9-18(2,3)11-19/h5,14,20H,1,6-13H2,2-4H3.
What are the key properties of prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate?
prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate has a molecular weight of 370.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate is sourced from PubChem (CID 59107244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).