methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate

C20H34O6 — CID 88744319

IUPACmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2.C5H8O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-4(2)5(6)7-3;1-3(2)4(5)6/h6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyPCRJAELJSRORSW-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.46
Rot. Bonds9

About methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate (PubChem CID 88744319) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
PubChem CID88744319
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2.C5H8O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-4(2)5(6)7-3;1-3(2)4(5)6/h6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyPCRJAELJSRORSW-UHFFFAOYSA-N
XLogP4.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
dodecan-3-yl prop-2-enoate
CID 543279
ethanol;octan-3-yl prop-2-enoate
CID 158914224
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
CID 88603144
pentadecan-4-yl prop-2-enoate
CID 543287
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate (CID 88744319) is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC(CC)CCCCC.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate?
The InChIKey is PCRJAELJSRORSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C5H8O2.C4H6O2/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-4(2)5(6)7-3;1-3(2)4(5)6/h6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate?
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate is sourced from PubChem (CID 88744319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).