2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol

C44H56O4 — CID 157432582

IUPAC2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol
SMILESC=C(C)CCc1ccc(O)cc1.C=C(C)CCc1ccccc1O.CC(C)=CCc1ccc(O)cc1.CC(C)=CCc1ccccc1O
InChIInChI=1S/4C11H14O/c2*1-9(2)3-4-10-5-7-11(12)8-6-10;2*1-9(2)7-8-10-5-3-4-6-11(10)12/h3,5-8,12H,4H2,1-2H3;5-8,12H,1,3-4H2,2H3;3-7,12H,8H2,1-2H3;3-6,12H,1,7-8H2,2H3
InChIKeyBQSHPGVTHLKSHN-UHFFFAOYSA-N
MW648.93 g/mol
LogP11.60
Rot. Bonds10

About 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol

2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol (PubChem CID 157432582) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol
PubChem CID157432582
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol
SMILESC=C(C)CCc1ccc(O)cc1.C=C(C)CCc1ccccc1O.CC(C)=CCc1ccc(O)cc1.CC(C)=CCc1ccccc1O
InChIInChI=1S/4C11H14O/c2*1-9(2)3-4-10-5-7-11(12)8-6-10;2*1-9(2)7-8-10-5-3-4-6-11(10)12/h3,5-8,12H,4H2,1-2H3;5-8,12H,1,3-4H2,2H3;3-7,12H,8H2,1-2H3;3-6,12H,1,7-8H2,2H3
InChIKeyBQSHPGVTHLKSHN-UHFFFAOYSA-N
XLogP11.60
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-3-enyl)benzene-1,4-diol
CID 23318481
but-2-enylbenzene;3-methylbut-3-enylbenzene
CID 157229371
2-(4-methylpenta-2,4-dienyl)phenol
CID 141457123
2-[(3Z)-3-methylhepta-3,6-dienyl]phenol
CID 135084324
2-[(Z)-3-methylpent-3-enyl]phenol
CID 124638062
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
1-fluoro-4-(3-methylbut-3-enyl)benzene
CID 24721825
1-ethenyl-4-(3-methylbut-2-enyl)benzene
CID 13229547
3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
CID 46930026
2-[2,6-bis(3-methylbut-3-enyl)phenoxy]-1,3-bis(3-methylbut-3-enyl)benzene
CID 69442758

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol?
The IUPAC name of 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol (CID 157432582) is 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol.
What is the SMILES notation for 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol?
The canonical SMILES for 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol is C=C(C)CCc1ccc(O)cc1.C=C(C)CCc1ccccc1O.CC(C)=CCc1ccc(O)cc1.CC(C)=CCc1ccccc1O.
What is the InChIKey of 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol?
The InChIKey is BQSHPGVTHLKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H14O/c2*1-9(2)3-4-10-5-7-11(12)8-6-10;2*1-9(2)7-8-10-5-3-4-6-11(10)12/h3,5-8,12H,4H2,1-2H3;5-8,12H,1,3-4H2,2H3;3-7,12H,8H2,1-2H3;3-6,12H,1,7-8H2,2H3.
What are the key properties of 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol?
2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol has a molecular weight of 648.93 g/mol, XLogP of 11.60, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)phenol;2-(3-methylbut-3-enyl)phenol;4-(3-methylbut-2-enyl)phenol;4-(3-methylbut-3-enyl)phenol is sourced from PubChem (CID 157432582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).