[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate

C18H24O6 — CID 155669457

IUPAC[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(OCC(C)C)(OC(=O)C(=C)C)C1C=CC=CO1
InChIInChI=1S/C18H24O6/c1-6-16(19)22-12-18(23-11-13(2)3,24-17(20)14(4)5)15-9-7-8-10-21-15/h6-10,13,15H,1,4,11-12H2,2-3,5H3
InChIKeyDEHGNLQQESYHTI-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.67
Rot. Bonds9

About [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate

[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate (PubChem CID 155669457) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate
PubChem CID155669457
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(OCC(C)C)(OC(=O)C(=C)C)C1C=CC=CO1
InChIInChI=1S/C18H24O6/c1-6-16(19)22-12-18(23-11-13(2)3,24-17(20)14(4)5)15-9-7-8-10-21-15/h6-10,13,15H,1,4,11-12H2,2-3,5H3
InChIKeyDEHGNLQQESYHTI-UHFFFAOYSA-N
XLogP2.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-[(2,4,5-trimethoxycyclohexa-1,3-dien-1-yl)methylene]-1,3-dioxane-4,6-dione
CID 71595417
1-Acetoxyeugenol acetate
CID 129670323
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317
2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134834035
[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10871040
(5,6-Diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate
CID 22443821
2-(6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-yl)oxyethyl prop-2-enoate
CID 67882094
2-[4,5-bis[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]oxyethyl 2-methylprop-2-enoate
CID 68394334
[(7E)-18-methoxy-14-oxo-2,13-dioxabicyclo[13.4.0]nonadeca-1(15),7,16-trien-12-yl] acetate
CID 69703838
[2,3-Bis(methoxycarbonyloxy)-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]methyl 2-methylprop-2-enoate
CID 70198597
Methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
CID 70301463
[6-Methoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl] prop-2-enoate
CID 87588589

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate (CID 155669457) is [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate is C=CC(=O)OCC(OCC(C)C)(OC(=O)C(=C)C)C1C=CC=CO1.
What is the InChIKey of [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate?
The InChIKey is DEHGNLQQESYHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-6-16(19)22-12-18(23-11-13(2)3,24-17(20)14(4)5)15-9-7-8-10-21-15/h6-10,13,15H,1,4,11-12H2,2-3,5H3.
What are the key properties of [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate?
[1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate has a molecular weight of 336.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropoxy)-2-prop-2-enoyloxy-1-(2H-pyran-2-yl)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155669457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).