methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate

C12H18O2 — CID 123196438

IUPACmethyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
SMILESC=C(CC)C(C)=CC=C(C)C(=O)OC
InChIInChI=1S/C12H18O2/c1-6-9(2)10(3)7-8-11(4)12(13)14-5/h7-8H,2,6H2,1,3-5H3
InChIKeyGKVTUJRBKDYNPC-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds4

About methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate

methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate (PubChem CID 123196438) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
PubChem CID123196438
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
SMILESC=C(CC)C(C)=CC=C(C)C(=O)OC
InChIInChI=1S/C12H18O2/c1-6-9(2)10(3)7-8-11(4)12(13)14-5/h7-8H,2,6H2,1,3-5H3
InChIKeyGKVTUJRBKDYNPC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
CID 175091133
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
formaldehyde;methyl 2-methylprop-2-enoate;methyl propanoate;hydrate
CID 20535483
7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
CID 13134701

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate?
The IUPAC name of methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate (CID 123196438) is methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate.
What is the SMILES notation for methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate?
The canonical SMILES for methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate is C=C(CC)C(C)=CC=C(C)C(=O)OC.
What is the InChIKey of methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate?
The InChIKey is GKVTUJRBKDYNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-9(2)10(3)7-8-11(4)12(13)14-5/h7-8H,2,6H2,1,3-5H3.
What are the key properties of methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate?
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate is sourced from PubChem (CID 123196438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).