3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C19H30O7 — CID 22974435

IUPAC3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(CCOO)COC(=O)C1C2CC(C(C)C2C)C1C(=O)OCOCC
InChIInChI=1S/C19H30O7/c1-5-23-10-25-19(21)17-15-8-14(12(3)13(15)4)16(17)18(20)24-9-11(2)6-7-26-22/h12-17,22H,2,5-10H2,1,3-4H3
InChIKeyUOVZQBBWNNFMKI-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.66
Rot. Bonds10

About 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 22974435) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID22974435
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(CCOO)COC(=O)C1C2CC(C(C)C2C)C1C(=O)OCOCC
InChIInChI=1S/C19H30O7/c1-5-23-10-25-19(21)17-15-8-14(12(3)13(15)4)16(17)18(20)24-9-11(2)6-7-26-22/h12-17,22H,2,5-10H2,1,3-4H3
InChIKeyUOVZQBBWNNFMKI-UHFFFAOYSA-N
XLogP2.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 22974435) is 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C(CCOO)COC(=O)C1C2CC(C(C)C2C)C1C(=O)OCOCC.
What is the InChIKey of 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is UOVZQBBWNNFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-5-23-10-25-19(21)17-15-8-14(12(3)13(15)4)16(17)18(20)24-9-11(2)6-7-26-22/h12-17,22H,2,5-10H2,1,3-4H3.
What are the key properties of 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 370.44 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(ethoxymethyl) 2-O-(4-hydroperoxy-2-methylidenebutyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 22974435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).