methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate

C12H18O4 — CID 174418180

IUPACmethyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
SMILESC=CC(=O)OC(CCCC)=C(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-8-10(16-11(13)6-2)9(3)12(14)15-4/h6H,2,5,7-8H2,1,3-4H3
InChIKeyOJECRZUTSQUPDY-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate

methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate (PubChem CID 174418180) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
PubChem CID174418180
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
SMILESC=CC(=O)OC(CCCC)=C(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-7-8-10(16-11(13)6-2)9(3)12(14)15-4/h6H,2,5,7-8H2,1,3-4H3
InChIKeyOJECRZUTSQUPDY-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate
CID 175496726
6-methylheptyl 2-methyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175268025
methyl 2-methyl-3-[2-(trimethylsilylmethylidene)but-3-enoyloxy]hex-2-enoate
CID 174504144
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175416631
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
CID 175518378
prop-2-enoyl tetradecanoate
CID 157201572
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
3-methoxy-2-methylhept-2-enoic acid
CID 90982966
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The IUPAC name of methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate (CID 174418180) is methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate.
What is the SMILES notation for methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The canonical SMILES for methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate is C=CC(=O)OC(CCCC)=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate?
The InChIKey is OJECRZUTSQUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-8-10(16-11(13)6-2)9(3)12(14)15-4/h6H,2,5,7-8H2,1,3-4H3.
What are the key properties of methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate?
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate is sourced from PubChem (CID 174418180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).