2-methylprop-2-enoic acid;oct-3-ene

C12H22O2 — CID 155128147

IUPAC2-methylprop-2-enoic acid;oct-3-ene
SMILESC=C(C)C(=O)O.CCC=CCCCC
InChIInChI=1S/C8H16.C4H6O2/c1-3-5-7-8-6-4-2;1-3(2)4(5)6/h5,7H,3-4,6,8H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyVOEHDFVEVLCHOX-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.79
Rot. Bonds5

About 2-methylprop-2-enoic acid;oct-3-ene

2-methylprop-2-enoic acid;oct-3-ene (PubChem CID 155128147) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;oct-3-ene.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;oct-3-ene
PubChem CID155128147
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methylprop-2-enoic acid;oct-3-ene
SMILESC=C(C)C(=O)O.CCC=CCCCC
InChIInChI=1S/C8H16.C4H6O2/c1-3-5-7-8-6-4-2;1-3(2)4(5)6/h5,7H,3-4,6,8H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyVOEHDFVEVLCHOX-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dec-4-ene;2-methylprop-2-enoic acid
CID 175689072
acetic acid;(Z)-dec-3-ene
CID 174912778
2-methylprop-2-enoic acid;octacosane
CID 158715869
2-methylprop-2-enoic acid;octadeca-9,11,13-trienoic acid
CID 174415565
hept-1-ene;2-methylprop-2-enoic acid
CID 158713562
2-methylideneoct-3-enoic acid
CID 54236910
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
CID 174629760
(E)-non-3-ene
CID 5364445
1-bromobutane;2-methylprop-2-enoic acid
CID 126608279
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
2-methylundeca-1,6-diene
CID 173154459

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;oct-3-ene?
The IUPAC name of 2-methylprop-2-enoic acid;oct-3-ene (CID 155128147) is 2-methylprop-2-enoic acid;oct-3-ene.
What is the SMILES notation for 2-methylprop-2-enoic acid;oct-3-ene?
The canonical SMILES for 2-methylprop-2-enoic acid;oct-3-ene is C=C(C)C(=O)O.CCC=CCCCC.
What is the InChIKey of 2-methylprop-2-enoic acid;oct-3-ene?
The InChIKey is VOEHDFVEVLCHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C4H6O2/c1-3-5-7-8-6-4-2;1-3(2)4(5)6/h5,7H,3-4,6,8H2,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;oct-3-ene?
2-methylprop-2-enoic acid;oct-3-ene has a molecular weight of 198.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;oct-3-ene is sourced from PubChem (CID 155128147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).