methyl 2,3-dimethylhexa-2,4-dienoate

C9H14O2 — CID 72585476

IUPACmethyl 2,3-dimethylhexa-2,4-dienoate
SMILESCC=CC(C)=C(C)C(=O)OC
InChIInChI=1S/C9H14O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H,1-4H3
InChIKeyKMQPXAVXRNFCSO-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds2

About methyl 2,3-dimethylhexa-2,4-dienoate

methyl 2,3-dimethylhexa-2,4-dienoate (PubChem CID 72585476) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2,3-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2,3-dimethylhexa-2,4-dienoate
PubChem CID72585476
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2,3-dimethylhexa-2,4-dienoate
SMILESCC=CC(C)=C(C)C(=O)OC
InChIInChI=1S/C9H14O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H,1-4H3
InChIKeyKMQPXAVXRNFCSO-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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

dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl but-2-enoate;hydrochloride
CID 174681562
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
methyl (E)-2-diazopent-3-enoate
CID 86761092
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
(3E)-2,3,4-trimethylhepta-1,3,5-triene
CID 161260818
2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid
CID 175382528
(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
CID 143078832
methyl (2Z,4Z)-3-fluoro-2-prop-1-en-2-ylhexa-2,4-dienoate
CID 145277565
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
(3Z,5Z)-2-(methoxymethyl)-3,4-dimethylhepta-1,3,5-triene
CID 118070320

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethylhexa-2,4-dienoate?
The IUPAC name of methyl 2,3-dimethylhexa-2,4-dienoate (CID 72585476) is methyl 2,3-dimethylhexa-2,4-dienoate.
What is the SMILES notation for methyl 2,3-dimethylhexa-2,4-dienoate?
The canonical SMILES for methyl 2,3-dimethylhexa-2,4-dienoate is CC=CC(C)=C(C)C(=O)OC.
What is the InChIKey of methyl 2,3-dimethylhexa-2,4-dienoate?
The InChIKey is KMQPXAVXRNFCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H,1-4H3.
What are the key properties of methyl 2,3-dimethylhexa-2,4-dienoate?
methyl 2,3-dimethylhexa-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 72585476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).