[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate

C19H34O5 — CID 66827712

IUPAC[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(CO)C(C)(C)CC1(CC)COCOC1
InChIInChI=1S/C19H34O5/c1-8-19(11-22-13-23-12-19)10-17(4,5)15(9-20)18(6,7)24-16(21)14(2)3/h15,20H,2,8-13H2,1,3-7H3
InChIKeyMDUWLNCAAITFAY-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.31
Rot. Bonds8

About [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate

[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate (PubChem CID 66827712) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate
PubChem CID66827712
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(CO)C(C)(C)CC1(CC)COCOC1
InChIInChI=1S/C19H34O5/c1-8-19(11-22-13-23-12-19)10-17(4,5)15(9-20)18(6,7)24-16(21)14(2)3/h15,20H,2,8-13H2,1,3-7H3
InChIKeyMDUWLNCAAITFAY-UHFFFAOYSA-N
XLogP3.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyloxetan-3-yl)butan-2-yl 2-methylprop-2-enoate
CID 174700232
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl] 2-methylprop-2-enoate
CID 58862986
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
(3-ethyl-2-methyloxetan-3-yl) 2-methylprop-2-enoate;(3-ethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158356798
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[3-(formyloxymethyl)oxetan-3-yl]methyl 2-methylprop-2-enoate
CID 145325243
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
(2-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl) 2-methylprop-2-enoate
CID 150411058

Frequently Asked Questions

What is the IUPAC name of [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate (CID 66827712) is [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C(CO)C(C)(C)CC1(CC)COCOC1.
What is the InChIKey of [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is MDUWLNCAAITFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-8-19(11-22-13-23-12-19)10-17(4,5)15(9-20)18(6,7)24-16(21)14(2)3/h15,20H,2,8-13H2,1,3-7H3.
What are the key properties of [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate?
[5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 342.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-ethyl-1,3-dioxan-5-yl)-3-(hydroxymethyl)-2,4,4-trimethylpentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 66827712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).