[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate

C15H26O5 — CID 139966371

IUPAC[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(CC1OCCO1)C(C)CCCC
InChIInChI=1S/C15H26O5/c1-5-6-7-12(4)13(10-14-17-8-9-18-14)19-20-15(16)11(2)3/h12-14H,2,5-10H2,1,3-4H3
InChIKeyXMVNULSHWGYBEI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.00
Rot. Bonds9

About [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate

[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate (PubChem CID 139966371) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate
PubChem CID139966371
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(CC1OCCO1)C(C)CCCC
InChIInChI=1S/C15H26O5/c1-5-6-7-12(4)13(10-14-17-8-9-18-14)19-20-15(16)11(2)3/h12-14H,2,5-10H2,1,3-4H3
InChIKeyXMVNULSHWGYBEI-UHFFFAOYSA-N
XLogP3.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
1-butoxycarbonyloxyethyl 2-methylprop-2-eneperoxoate
CID 88655933
1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22709341
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242
tributyl(1,3-dioxolan-2-ylmethyl)phosphanium bromide
CID 22292430
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
2-(2-octyldecyl)-1,3-dioxolane
CID 68995066
tributyl-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 20776618
undecan-5-yl 2-methylprop-2-enoate
CID 87158130

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate (CID 139966371) is [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(CC1OCCO1)C(C)CCCC.
What is the InChIKey of [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate?
The InChIKey is XMVNULSHWGYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-6-7-12(4)13(10-14-17-8-9-18-14)19-20-15(16)11(2)3/h12-14H,2,5-10H2,1,3-4H3.
What are the key properties of [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate?
[1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate has a molecular weight of 286.37 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxolan-2-yl)-3-methylheptan-2-yl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 139966371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).