1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate

C15H22O7 — CID 137466270

IUPAC1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate
SMILESC=C(O)C(=O)OC(C)CC(C)(C)OC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-7-20-12(17)10(3)13(18)22-15(5,6)8-9(2)21-14(19)11(4)16/h9,16H,3-4,7-8H2,1-2,5-6H3
InChIKeyLNSZSYPXSSGQDY-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.82
Rot. Bonds8

About 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate

1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate (PubChem CID 137466270) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate
PubChem CID137466270
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate
SMILESC=C(O)C(=O)OC(C)CC(C)(C)OC(=O)C(=C)C(=O)OCC
InChIInChI=1S/C15H22O7/c1-7-20-12(17)10(3)13(18)22-15(5,6)8-9(2)21-14(19)11(4)16/h9,16H,3-4,7-8H2,1-2,5-6H3
InChIKeyLNSZSYPXSSGQDY-UHFFFAOYSA-N
XLogP1.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate (CID 137466270) is 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate is C=C(O)C(=O)OC(C)CC(C)(C)OC(=O)C(=C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate?
The InChIKey is LNSZSYPXSSGQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-7-20-12(17)10(3)13(18)22-15(5,6)8-9(2)21-14(19)11(4)16/h9,16H,3-4,7-8H2,1-2,5-6H3.
What are the key properties of 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate?
1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate has a molecular weight of 314.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[4-(2-hydroxyprop-2-enoyloxy)-2-methylpentan-2-yl] 2-methylidenepropanedioate is sourced from PubChem (CID 137466270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).