dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate

C22H32O7 — CID 15933176

IUPACdimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)CCCC
InChIInChI=1S/C22H32O7/c1-7-9-10-17(14-16(3)15-21(4)28-12-13-29-21)18(23)22(11-8-2,19(24)26-5)20(25)27-6/h8H,2,7,9-13,15H2,1,3-6H3
InChIKeyCVVHXIYYRQQGNP-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.28
Rot. Bonds11

About dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate

dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate (PubChem CID 15933176) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate
PubChem CID15933176
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namedimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)CCCC
InChIInChI=1S/C22H32O7/c1-7-9-10-17(14-16(3)15-21(4)28-12-13-29-21)18(23)22(11-8-2,19(24)26-5)20(25)27-6/h8H,2,7,9-13,15H2,1,3-6H3
InChIKeyCVVHXIYYRQQGNP-UHFFFAOYSA-N
XLogP3.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate (CID 15933176) is dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CC1(C)OCCO1)CCCC.
What is the InChIKey of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate?
The InChIKey is CVVHXIYYRQQGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-7-9-10-17(14-16(3)15-21(4)28-12-13-29-21)18(23)22(11-8-2,19(24)26-5)20(25)27-6/h8H,2,7,9-13,15H2,1,3-6H3.
What are the key properties of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate has a molecular weight of 408.49 g/mol, XLogP of 3.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 15933176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).