4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene

C17H28O — CID 143586825

IUPAC4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene
SMILESC=C(C)C(C)Cc1ccc(O)cc1.C=CC.CC
InChIInChI=1S/C12H16O.C3H6.C2H6/c1-9(2)10(3)8-11-4-6-12(13)7-5-11;1-3-2;1-2/h4-7,10,13H,1,8H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyUAFBEPQJSGGCTJ-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.37
Rot. Bonds3

About 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene

4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene (PubChem CID 143586825) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene.

Molecular Properties

Compound Name4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene
PubChem CID143586825
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene
SMILESC=C(C)C(C)Cc1ccc(O)cc1.C=CC.CC
InChIInChI=1S/C12H16O.C3H6.C2H6/c1-9(2)10(3)8-11-4-6-12(13)7-5-11;1-3-2;1-2/h4-7,10,13H,1,8H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyUAFBEPQJSGGCTJ-UHFFFAOYSA-N
XLogP5.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.37
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

4-[(2S)-4-(4-hydroxyphenyl)-2,3-dimethylbut-3-enyl]phenol
CID 163046353
1-(2,3-dimethylbut-3-enyl)-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;2-methylprop-1-ene
CID 177337265
(4-chlorophenyl)-[4-(2,3-dimethylbut-3-enyl)phenyl]methanone
CID 143842918
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
4-(2-amino-3-methylbut-3-enyl)phenol;ethane;pyridine
CID 143093265
4-(3-amino-2-methylpropyl)phenol;ethane
CID 170743294
4-(2-aminopropyl)phenol;dihydrobromide
CID 23615767
4-[(2S)-2-aminopropyl]phenol;hydrochloride
CID 90673532
4-[2-methyl-3-[4-(2-methylpropyl)phenyl]propyl]phenol
CID 166697370
4-[(2S)-2-aminopropyl]phenol;methanol
CID 142971966
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
4-[2-(4-hydroxyphenyl)hex-5-enyl]phenol
CID 163921584

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene?
The IUPAC name of 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene (CID 143586825) is 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene.
What is the SMILES notation for 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene?
The canonical SMILES for 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene is C=C(C)C(C)Cc1ccc(O)cc1.C=CC.CC.
What is the InChIKey of 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene?
The InChIKey is UAFBEPQJSGGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C3H6.C2H6/c1-9(2)10(3)8-11-4-6-12(13)7-5-11;1-3-2;1-2/h4-7,10,13H,1,8H2,2-3H3;3H,1H2,2H3;1-2H3.
What are the key properties of 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene?
4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene has a molecular weight of 248.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbut-3-enyl)phenol;ethane;prop-1-ene is sourced from PubChem (CID 143586825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).