2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate

C12H18O6 — CID 157306081

IUPAC2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
SMILESCC(=O)OCCC=C(C)C(=O)OCCOC(C)=O
InChIInChI=1S/C12H18O6/c1-9(5-4-6-16-10(2)13)12(15)18-8-7-17-11(3)14/h5H,4,6-8H2,1-3H3
InChIKeyXTICORNCQXGUQD-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

About 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate

2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate (PubChem CID 157306081) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate.

Molecular Properties

Compound Name2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
PubChem CID157306081
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
SMILESCC(=O)OCCC=C(C)C(=O)OCCOC(C)=O
InChIInChI=1S/C12H18O6/c1-9(5-4-6-16-10(2)13)12(15)18-8-7-17-11(3)14/h5H,4,6-8H2,1-3H3
InChIKeyXTICORNCQXGUQD-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
CID 135006269
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
3-aminopropyl 5-amino-2-methylpent-2-enoate
CID 91562844
propyl (E)-2-methylhept-2-enoate
CID 13122849
2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
2-[2-(2-acetyloxyethylamino)ethylamino]ethyl (Z)-2-methylpent-2-enoate
CID 163864906
dodecyl 2-methylhenicos-2-enoate
CID 57172953
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylundec-2-enoate
CID 174231744

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate?
The IUPAC name of 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate (CID 157306081) is 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate.
What is the SMILES notation for 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate?
The canonical SMILES for 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate is CC(=O)OCCC=C(C)C(=O)OCCOC(C)=O.
What is the InChIKey of 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate?
The InChIKey is XTICORNCQXGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-9(5-4-6-16-10(2)13)12(15)18-8-7-17-11(3)14/h5H,4,6-8H2,1-3H3.
What are the key properties of 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate?
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate is sourced from PubChem (CID 157306081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).