dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate

C19H28O5 — CID 53306667

IUPACdimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate
SMILESC=CCC(CC/C=C(/C)C(=O)OC)(C(=O)CCC(=C)C)C(=O)OC
InChIInChI=1S/C19H28O5/c1-7-12-19(18(22)24-6,16(20)11-10-14(2)3)13-8-9-15(4)17(21)23-5/h7,9H,1-2,8,10-13H2,3-6H3/b15-9-
InChIKeyQFIZRJRYNISIQV-DHDCSXOGSA-N
MW336.43 g/mol
LogP3.55
Rot. Bonds11

About dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate

dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate (PubChem CID 53306667) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate
PubChem CID53306667
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namedimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate
SMILESC=CCC(CC/C=C(/C)C(=O)OC)(C(=O)CCC(=C)C)C(=O)OC
InChIInChI=1S/C19H28O5/c1-7-12-19(18(22)24-6,16(20)11-10-14(2)3)13-8-9-15(4)17(21)23-5/h7,9H,1-2,8,10-13H2,3-6H3/b15-9-
InChIKeyQFIZRJRYNISIQV-DHDCSXOGSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 2-methylhepta-2,6-dienoate
CID 54478570
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
methyl (E)-2-methylhex-2-enoate
CID 5364816
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
CID 122233939
methyl 2-methylidenehex-5-enoate
CID 12706152

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate (CID 53306667) is dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate is C=CCC(CC/C=C(/C)C(=O)OC)(C(=O)CCC(=C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate?
The InChIKey is QFIZRJRYNISIQV-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H28O5/c1-7-12-19(18(22)24-6,16(20)11-10-14(2)3)13-8-9-15(4)17(21)23-5/h7,9H,1-2,8,10-13H2,3-6H3/b15-9-.
What are the key properties of dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate?
dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate has a molecular weight of 336.43 g/mol, XLogP of 3.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate is sourced from PubChem (CID 53306667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).