1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol

C13H18O2 — CID 115533471

IUPAC1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1ccccc1OCC
InChIInChI=1S/C13H18O2/c1-4-15-13-8-6-5-7-11(13)12(14)9-10(2)3/h5-8,12,14H,2,4,9H2,1,3H3
InChIKeySZQOJRDJQDUTAD-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol

1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol (PubChem CID 115533471) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol
PubChem CID115533471
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1ccccc1OCC
InChIInChI=1S/C13H18O2/c1-4-15-13-8-6-5-7-11(13)12(14)9-10(2)3/h5-8,12,14H,2,4,9H2,1,3H3
InChIKeySZQOJRDJQDUTAD-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2-ethoxyphenyl)ethanol
CID 83001097
1-(2-ethoxyphenyl)-3-methylbutan-1-ol
CID 62802877
(1S)-3-amino-1-(2-ethoxyphenyl)propan-1-ol
CID 95732345
1-(2-ethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 115533805
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
2-bromo-1-(2-ethoxyphenyl)-2,2-difluoroethanol
CID 107140033
1-(2-ethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457274
(1S)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 78933036
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086
1-(2-ethoxyphenyl)-2-propylsulfanylethanol
CID 65129597
(1R)-3-methyl-1-naphthalen-1-ylbut-3-en-1-ol
CID 102066780
2,2,2-trichloro-1-(2-ethoxyphenyl)ethanol
CID 23460388

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol (CID 115533471) is 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1ccccc1OCC.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol?
The InChIKey is SZQOJRDJQDUTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-15-13-8-6-5-7-11(13)12(14)9-10(2)3/h5-8,12,14H,2,4,9H2,1,3H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol?
1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol has a molecular weight of 206.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 115533471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).