(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate

C17H20O2 — CID 67237772

IUPAC(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
SMILESC=CCC(OC)(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C17H18O.H2O/c1-3-14-17(18-2,15-10-6-4-7-11-15)16-12-8-5-9-13-16;/h3-13H,1,14H2,2H3;1H2
InChIKeyXYZWSDFPMDXDBN-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.33
Rot. Bonds5

About (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate

(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate (PubChem CID 67237772) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate.

Molecular Properties

Compound Name(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
PubChem CID67237772
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
SMILESC=CCC(OC)(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C17H18O.H2O/c1-3-14-17(18-2,15-10-6-4-7-11-15)16-12-8-5-9-13-16;/h3-13H,1,14H2,2H3;1H2
InChIKeyXYZWSDFPMDXDBN-UHFFFAOYSA-N
XLogP3.33
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
2,2-diphenylpent-4-enenitrile
CID 10681154
1-phenylbut-3-ene-1,1-diol
CID 134892936
dilithium;1-phenylbut-3-ene-1,1-diolate
CID 134892935
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
4-propylhept-1-en-4-ylbenzene
CID 123221616
1-ethyl-3-(4-methoxyhepta-1,6-dien-4-yl)benzene
CID 143140434
methyl N-(2,2-diphenylpent-4-enyl)carbamate
CID 135072663
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
2-(diethoxymethyl)-2-phenylpent-4-enenitrile
CID 70433023

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate?
The IUPAC name of (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate (CID 67237772) is (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate.
What is the SMILES notation for (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate?
The canonical SMILES for (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate is C=CCC(OC)(c1ccccc1)c1ccccc1.O.
What is the InChIKey of (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate?
The InChIKey is XYZWSDFPMDXDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O.H2O/c1-3-14-17(18-2,15-10-6-4-7-11-15)16-12-8-5-9-13-16;/h3-13H,1,14H2,2H3;1H2.
What are the key properties of (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate?
(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate has a molecular weight of 256.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-phenylbut-3-enyl)benzene;hydrate is sourced from PubChem (CID 67237772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).