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

C16H28O4 — CID 158425765

IUPAC2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C12H22O2.C4H6O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4;1-3(2)4(5)6/h11H,3,5-9H2,1-2,4H3;1H2,2H3,(H,5,6)
InChIKeyHBAKFXNMZOPZOJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.11
Rot. Bonds8

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

2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate (PubChem CID 158425765) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
PubChem CID158425765
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C12H22O2.C4H6O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4;1-3(2)4(5)6/h11H,3,5-9H2,1-2,4H3;1H2,2H3,(H,5,6)
InChIKeyHBAKFXNMZOPZOJ-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
14-(dimethylamino)tetradecan-3-yl 2-methylprop-2-enoate
CID 174290137
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
CID 164546841
heptan-3-yl 2-methylidenebutanoate
CID 156770774

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate (CID 158425765) is 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC(CC)CCCCC.
What is the InChIKey of 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate?
The InChIKey is HBAKFXNMZOPZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C4H6O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4;1-3(2)4(5)6/h11H,3,5-9H2,1-2,4H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate?
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 158425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).