1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate

C11H16O4 — CID 57251388

IUPAC1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=CCO)=CCO
InChIInChI=1S/C11H16O4/c1-3-9(2)11(14)15-10(6-8-13)5-4-7-12/h3-6,12-13H,7-8H2,1-2H3
InChIKeyGBMURVPVQADUMF-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.92
Rot. Bonds5

About 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate

1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate (PubChem CID 57251388) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate
PubChem CID57251388
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=CCO)=CCO
InChIInChI=1S/C11H16O4/c1-3-9(2)11(14)15-10(6-8-13)5-4-7-12/h3-6,12-13H,7-8H2,1-2H3
InChIKeyGBMURVPVQADUMF-UHFFFAOYSA-N
XLogP0.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263
acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol
CID 158678066
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate
CID 169449580
4-hydroxybut-2-enyl acetate
CID 54073989
phenoxycarbonyl 2-methylbut-2-enoate
CID 175490227
(2Z,4Z,5Z)-4-(1-methoxyethylidene)hepta-2,5-dien-1-ol
CID 129145792
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate?
The IUPAC name of 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate (CID 57251388) is 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate.
What is the SMILES notation for 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate?
The canonical SMILES for 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C=CCO)=CCO.
What is the InChIKey of 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate?
The InChIKey is GBMURVPVQADUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-9(2)11(14)15-10(6-8-13)5-4-7-12/h3-6,12-13H,7-8H2,1-2H3.
What are the key properties of 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate?
1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate is sourced from PubChem (CID 57251388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).