dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate

C25H38O7 — CID 15933172

IUPACdimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)COC1CCCCO1
InChIInChI=1S/C25H38O7/c1-6-8-9-10-13-19(3)17-20(18-32-21-14-11-12-16-31-21)22(26)25(15-7-2,23(27)29-4)24(28)30-5/h7,21H,2,6,8-16,18H2,1,3-5H3
InChIKeyVKQPBZWMGGNLCX-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.45
Rot. Bonds14

About dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate

dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate (PubChem CID 15933172) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate
PubChem CID15933172
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namedimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)COC1CCCCO1
InChIInChI=1S/C25H38O7/c1-6-8-9-10-13-19(3)17-20(18-32-21-14-11-12-16-31-21)22(26)25(15-7-2,23(27)29-4)24(28)30-5/h7,21H,2,6,8-16,18H2,1,3-5H3
InChIKeyVKQPBZWMGGNLCX-UHFFFAOYSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate (CID 15933172) is dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)COC1CCCCO1.
What is the InChIKey of dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The InChIKey is VKQPBZWMGGNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-6-8-9-10-13-19(3)17-20(18-32-21-14-11-12-16-31-21)22(26)25(15-7-2,23(27)29-4)24(28)30-5/h7,21H,2,6,8-16,18H2,1,3-5H3.
What are the key properties of dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate has a molecular weight of 450.57 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-methyl-2-(oxan-2-yloxymethyl)deca-2,3-dienoyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 15933172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).