methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate

C12H16O4 — CID 71428316

IUPACmethyl 3-acetyloxy-4-methylocta-2,4,7-trienoate
SMILESC=CCC=C(C)C(=CC(=O)OC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-7-9(2)11(16-10(3)13)8-12(14)15-4/h5,7-8H,1,6H2,2-4H3
InChIKeyQCZZOGFCUKLULL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate

methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate (PubChem CID 71428316) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-4-methylocta-2,4,7-trienoate
PubChem CID71428316
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-acetyloxy-4-methylocta-2,4,7-trienoate
SMILESC=CCC=C(C)C(=CC(=O)OC)OC(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-7-9(2)11(16-10(3)13)8-12(14)15-4/h5,7-8H,1,6H2,2-4H3
InChIKeyQCZZOGFCUKLULL-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
methyl 4-methylocta-4,7-dienoate
CID 54283285
2,2-dimethylhepta-3,6-dien-3-yl acetate
CID 91999737
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate?
The IUPAC name of methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate (CID 71428316) is methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate.
What is the SMILES notation for methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate?
The canonical SMILES for methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate is C=CCC=C(C)C(=CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate?
The InChIKey is QCZZOGFCUKLULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6-7-9(2)11(16-10(3)13)8-12(14)15-4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate?
methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate has a molecular weight of 224.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-4-methylocta-2,4,7-trienoate is sourced from PubChem (CID 71428316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).