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

C19H28O7 — CID 134978433

IUPACdimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
SMILESCCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-6-7-8-14(11-13(2)12-19(3)25-9-10-26-19)16(20)15(17(21)23-4)18(22)24-5/h15H,6-10,12H2,1-5H3
InChIKeyFFQRRURFGSKERM-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.33
Rot. Bonds9

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

dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate (PubChem CID 134978433) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
PubChem CID134978433
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namedimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
SMILESCCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H28O7/c1-6-7-8-14(11-13(2)12-19(3)25-9-10-26-19)16(20)15(17(21)23-4)18(22)24-5/h15H,6-10,12H2,1-5H3
InChIKeyFFQRRURFGSKERM-UHFFFAOYSA-N
XLogP2.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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]propanedioate?
The IUPAC name of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate (CID 134978433) is dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate is CCCCC(=C=C(C)CC1(C)OCCO1)C(=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
The InChIKey is FFQRRURFGSKERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-6-7-8-14(11-13(2)12-19(3)25-9-10-26-19)16(20)15(17(21)23-4)18(22)24-5/h15H,6-10,12H2,1-5H3.
What are the key properties of dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate?
dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate has a molecular weight of 368.43 g/mol, XLogP of 2.33, 9 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]propanedioate is sourced from PubChem (CID 134978433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).