methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate

C17H24O6 — CID 175496726

IUPACmethyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate
SMILESC=C(C)C(=O)OC=C(C)C(=O)OC(CCCC)=C(C)C(=O)OC
InChIInChI=1S/C17H24O6/c1-7-8-9-14(13(5)17(20)21-6)23-16(19)12(4)10-22-15(18)11(2)3/h10H,2,7-9H2,1,3-6H3
InChIKeyBEDXHYAIVUYKAD-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.19
Rot. Bonds8

About methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate

methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate (PubChem CID 175496726) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate
PubChem CID175496726
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate
SMILESC=C(C)C(=O)OC=C(C)C(=O)OC(CCCC)=C(C)C(=O)OC
InChIInChI=1S/C17H24O6/c1-7-8-9-14(13(5)17(20)21-6)23-16(19)12(4)10-22-15(18)11(2)3/h10H,2,7-9H2,1,3-6H3
InChIKeyBEDXHYAIVUYKAD-UHFFFAOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
2-(2-methylprop-2-enoyloxymethylidene)pentanoic acid
CID 91478998
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
methyl 2-methyl-3-[2-(trimethylsilylmethylidene)but-3-enoyloxy]hex-2-enoate
CID 174504144
2-[(1E)-2,3-dimethylbuta-1,3-dienoxy]hex-1-ene
CID 130372719
2-methylprop-2-enoyl pentanoate;zinc
CID 174879847
[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate
CID 141027600
methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide
CID 173321346

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate?
The IUPAC name of methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate (CID 175496726) is methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate.
What is the SMILES notation for methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate?
The canonical SMILES for methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate is C=C(C)C(=O)OC=C(C)C(=O)OC(CCCC)=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate?
The InChIKey is BEDXHYAIVUYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-7-8-9-14(13(5)17(20)21-6)23-16(19)12(4)10-22-15(18)11(2)3/h10H,2,7-9H2,1,3-6H3.
What are the key properties of methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate?
methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate has a molecular weight of 324.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate is sourced from PubChem (CID 175496726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).