2-methylprop-2-enoic acid;octan-2-ol

C12H24O3 — CID 174649051

IUPAC2-methylprop-2-enoic acid;octan-2-ol
SMILESC=C(C)C(=O)O.CCCCCCC(C)O
InChIInChI=1S/C8H18O.C4H6O2/c1-3-4-5-6-7-8(2)9;1-3(2)4(5)6/h8-9H,3-7H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyBYJBUTZLGJDRIZ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.98
Rot. Bonds6

About 2-methylprop-2-enoic acid;octan-2-ol

2-methylprop-2-enoic acid;octan-2-ol (PubChem CID 174649051) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;octan-2-ol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;octan-2-ol
PubChem CID174649051
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methylprop-2-enoic acid;octan-2-ol
SMILESC=C(C)C(=O)O.CCCCCCC(C)O
InChIInChI=1S/C8H18O.C4H6O2/c1-3-4-5-6-7-8(2)9;1-3(2)4(5)6/h8-9H,3-7H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyBYJBUTZLGJDRIZ-UHFFFAOYSA-N
XLogP2.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

acetic acid;tridecan-2-ol
CID 71339808
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
2-methylprop-2-enoic acid;octacosane
CID 158715869
(2S)-octadecan-2-ol
CID 25022019
octan-2-ol
CID 20083
docosan-2-ol
CID 14151025
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
octan-2-ol;vanadium
CID 175998662
azane;tetradecan-2-ol
CID 172733454
(2R)-heptan-2-ol
CID 6992611

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;octan-2-ol?
The IUPAC name of 2-methylprop-2-enoic acid;octan-2-ol (CID 174649051) is 2-methylprop-2-enoic acid;octan-2-ol.
What is the SMILES notation for 2-methylprop-2-enoic acid;octan-2-ol?
The canonical SMILES for 2-methylprop-2-enoic acid;octan-2-ol is C=C(C)C(=O)O.CCCCCCC(C)O.
What is the InChIKey of 2-methylprop-2-enoic acid;octan-2-ol?
The InChIKey is BYJBUTZLGJDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H6O2/c1-3-4-5-6-7-8(2)9;1-3(2)4(5)6/h8-9H,3-7H2,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;octan-2-ol?
2-methylprop-2-enoic acid;octan-2-ol has a molecular weight of 216.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;octan-2-ol is sourced from PubChem (CID 174649051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).