methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate

C14H22O2 — CID 539186

IUPACmethyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate
SMILESC=C(CC(C=CC(=O)OC)=C(C)C)C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)12(5)9-13(11(3)4)7-8-14(15)16-6/h7-8,10H,5,9H2,1-4,6H3
InChIKeyDADDHWNPTKGIBN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.65
Rot. Bonds5

About methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate

methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate (PubChem CID 539186) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate.

Molecular Properties

Compound Namemethyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate
PubChem CID539186
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate
SMILESC=C(CC(C=CC(=O)OC)=C(C)C)C(C)C
InChIInChI=1S/C14H22O2/c1-10(2)12(5)9-13(11(3)4)7-8-14(15)16-6/h7-8,10H,5,9H2,1-4,6H3
InChIKeyDADDHWNPTKGIBN-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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methyl (3-methyl-2-methylidenebutyl) carbonate
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dimethyl (Z)-but-2-enedioate;ethyl acetate
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CID 160537834

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate?
The IUPAC name of methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate (CID 539186) is methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate.
What is the SMILES notation for methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate?
The canonical SMILES for methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate is C=C(CC(C=CC(=O)OC)=C(C)C)C(C)C.
What is the InChIKey of methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate?
The InChIKey is DADDHWNPTKGIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)12(5)9-13(11(3)4)7-8-14(15)16-6/h7-8,10H,5,9H2,1-4,6H3.
What are the key properties of methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate?
methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-6-methylidene-4-propan-2-ylideneoct-2-enoate is sourced from PubChem (CID 539186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).