methyl 4-methyl-2-methylidenehexa-3,5-dienoate

C9H12O2 — CID 173110584

IUPACmethyl 4-methyl-2-methylidenehexa-3,5-dienoate
SMILESC=CC(C)=CC(=C)C(=O)OC
InChIInChI=1S/C9H12O2/c1-5-7(2)6-8(3)9(10)11-4/h5-6H,1,3H2,2,4H3
InChIKeyDVAOOLNWFVRHKI-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-methyl-2-methylidenehexa-3,5-dienoate

methyl 4-methyl-2-methylidenehexa-3,5-dienoate (PubChem CID 173110584) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 4-methyl-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-methylidenehexa-3,5-dienoate
PubChem CID173110584
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 4-methyl-2-methylidenehexa-3,5-dienoate
SMILESC=CC(C)=CC(=C)C(=O)OC
InChIInChI=1S/C9H12O2/c1-5-7(2)6-8(3)9(10)11-4/h5-6H,1,3H2,2,4H3
InChIKeyDVAOOLNWFVRHKI-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
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 5-methyl-2-methylidenehexa-3,4-dienoate
CID 24975496
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
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dimethyl (E)-3-amino-2,5-dimethylidenehex-3-enedioate
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CID 174692194
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buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
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CID 88732958

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-methylidenehexa-3,5-dienoate?
The IUPAC name of methyl 4-methyl-2-methylidenehexa-3,5-dienoate (CID 173110584) is methyl 4-methyl-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for methyl 4-methyl-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for methyl 4-methyl-2-methylidenehexa-3,5-dienoate is C=CC(C)=CC(=C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-methylidenehexa-3,5-dienoate?
The InChIKey is DVAOOLNWFVRHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7(2)6-8(3)9(10)11-4/h5-6H,1,3H2,2,4H3.
What are the key properties of methyl 4-methyl-2-methylidenehexa-3,5-dienoate?
methyl 4-methyl-2-methylidenehexa-3,5-dienoate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 173110584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).