dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate

C24H34O9 — CID 15933175

IUPACdimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)COC1CCCCO1
InChIInChI=1S/C24H34O9/c1-6-10-24(21(26)28-4,22(27)29-5)20(25)18(16-31-19-9-7-8-11-30-19)14-17(2)15-23(3)32-12-13-33-23/h6,19H,1,7-13,15-16H2,2-5H3
InChIKeyDEZRQWWHSYZWGC-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.63
Rot. Bonds11

About dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate

dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate (PubChem CID 15933175) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate
PubChem CID15933175
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Namedimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)COC1CCCCO1
InChIInChI=1S/C24H34O9/c1-6-10-24(21(26)28-4,22(27)29-5)20(25)18(16-31-19-9-7-8-11-30-19)14-17(2)15-23(3)32-12-13-33-23/h6,19H,1,7-13,15-16H2,2-5H3
InChIKeyDEZRQWWHSYZWGC-UHFFFAOYSA-N
XLogP2.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate with MolForge

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Related Compounds

[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
(1S)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(oxan-2-yloxymethyl)prop-2-en-1-ol
CID 102459348
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
methyl 8-(oxan-2-yloxy)-3,6-dioxooctanoate
CID 25053429
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate (CID 15933175) is dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)COC1CCCCO1.
What is the InChIKey of dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate?
The InChIKey is DEZRQWWHSYZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O9/c1-6-10-24(21(26)28-4,22(27)29-5)20(25)18(16-31-19-9-7-8-11-30-19)14-17(2)15-23(3)32-12-13-33-23/h6,19H,1,7-13,15-16H2,2-5H3.
What are the key properties of dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate has a molecular weight of 466.53 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(oxan-2-yloxymethyl)penta-2,3-dienoyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 15933175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).