3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid

C10H18O2 — CID 175316854

IUPAC3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(C)(C)C
InChIInChI=1S/C6H12.C4H6O2/c1-5-6(2,3)4;1-3(2)4(5)6/h5H,1H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyCCALFCDQSPRMBF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.87
Rot. Bonds1

About 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid

3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid (PubChem CID 175316854) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
PubChem CID175316854
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(C)(C)C
InChIInChI=1S/C6H12.C4H6O2/c1-5-6(2,3)4;1-3(2)4(5)6/h5H,1H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyCCALFCDQSPRMBF-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
ethenamine;2-methylprop-2-enoic acid
CID 18702482
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid?
The IUPAC name of 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid (CID 175316854) is 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid.
What is the SMILES notation for 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid?
The canonical SMILES for 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(C)(C)C.
What is the InChIKey of 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid?
The InChIKey is CCALFCDQSPRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C4H6O2/c1-5-6(2,3)4;1-3(2)4(5)6/h5H,1H2,2-4H3;1H2,2H3,(H,5,6).
What are the key properties of 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid?
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid is sourced from PubChem (CID 175316854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).