2,2,3-trimethylbut-3-en-1-ol

C7H14O — CID 4606994

IUPAC2,2,3-trimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(C)CO
InChIInChI=1S/C7H14O/c1-6(2)7(3,4)5-8/h8H,1,5H2,2-4H3
InChIKeyKZDIANLKFXXHBV-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.58
Rot. Bonds2

About 2,2,3-trimethylbut-3-en-1-ol

2,2,3-trimethylbut-3-en-1-ol (PubChem CID 4606994) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2,2,3-trimethylbut-3-en-1-ol.

Molecular Properties

Compound Name2,2,3-trimethylbut-3-en-1-ol
PubChem CID4606994
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2,2,3-trimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(C)CO
InChIInChI=1S/C7H14O/c1-6(2)7(3,4)5-8/h8H,1,5H2,2-4H3
InChIKeyKZDIANLKFXXHBV-UHFFFAOYSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylhex-1-en-5-yne
CID 123638102
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-ol
CID 143577466
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol
CID 159752258
4,4,5-trimethylhex-5-enoic acid
CID 86130262
(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane
CID 144677825
3-hydroxy-N,N,2,2-tetramethylpropanamide
CID 10510973
(2R,3R)-2,4-dimethyl-2-prop-1-en-2-ylpentane-1,3-diol
CID 14546142
CID 6394316
CID 6394316
bis(2,3-dimethylbut-3-en-2-amine);dihydrochloride
CID 174877306
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2-cyclobutyl-2,3-dimethylbut-3-en-1-ol
CID 57304061

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylbut-3-en-1-ol?
The IUPAC name of 2,2,3-trimethylbut-3-en-1-ol (CID 4606994) is 2,2,3-trimethylbut-3-en-1-ol.
What is the SMILES notation for 2,2,3-trimethylbut-3-en-1-ol?
The canonical SMILES for 2,2,3-trimethylbut-3-en-1-ol is C=C(C)C(C)(C)CO.
What is the InChIKey of 2,2,3-trimethylbut-3-en-1-ol?
The InChIKey is KZDIANLKFXXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-6(2)7(3,4)5-8/h8H,1,5H2,2-4H3.
What are the key properties of 2,2,3-trimethylbut-3-en-1-ol?
2,2,3-trimethylbut-3-en-1-ol has a molecular weight of 114.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylbut-3-en-1-ol is sourced from PubChem (CID 4606994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).