methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate

C12H18O3 — CID 91411421

IUPACmethyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate
SMILESC=C(CC=CC)C(=CC)OCC(=O)OC
InChIInChI=1S/C12H18O3/c1-5-7-8-10(3)11(6-2)15-9-12(13)14-4/h5-7H,3,8-9H2,1-2,4H3
InChIKeyVKBITFFVXSQBMD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds6

About methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate

methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate (PubChem CID 91411421) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate
PubChem CID91411421
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate
SMILESC=C(CC=CC)C(=CC)OCC(=O)OC
InChIInChI=1S/C12H18O3/c1-5-7-8-10(3)11(6-2)15-9-12(13)14-4/h5-7H,3,8-9H2,1-2,4H3
InChIKeyVKBITFFVXSQBMD-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-[(3Z)-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
CID 21609370
2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
CID 145122461
2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
CID 145122528
[(3E)-6-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261933
[(3E,5E)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261934
[(3E,5E)-2-methylhepta-3,5-dien-2-yl] 2-methoxyacetate
CID 15261943
propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 102250135
[(3E,5Z)-hepta-3,5-dien-2-yl] 2-methoxyacetate
CID 134994965
ethyl (2Z)-2-[(3Z)-2-methyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
CID 10956407
Axkxjnmwupqogd-flibitnwsa-
CID 11311592
Xgocmdloshmifo-clfysbassa-
CID 21609367
ethyl (2Z)-2-[(2S,3Z)-2-ethyl-9-oxo-5,6-dihydro-2H-furo[3,4-b]oxocin-7-ylidene]acetate
CID 76764312

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate?
The IUPAC name of methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate (CID 91411421) is methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate.
What is the SMILES notation for methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate?
The canonical SMILES for methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate is C=C(CC=CC)C(=CC)OCC(=O)OC.
What is the InChIKey of methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate?
The InChIKey is VKBITFFVXSQBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-8-10(3)11(6-2)15-9-12(13)14-4/h5-7H,3,8-9H2,1-2,4H3.
What are the key properties of methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate?
methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylideneocta-2,6-dien-3-yloxy)acetate is sourced from PubChem (CID 91411421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).