bis(prop-1-ene);hydrate

C6H14O — CID 21257591

IUPACbis(prop-1-ene);hydrate
SMILESC=CC.C=CC.O
InChIInChI=1S/2C3H6.H2O/c2*1-3-2;/h2*3H,1H2,2H3;1H2
InChIKeyJYEFOAYEANFWTH-UHFFFAOYSA-N
MW102.18 g/mol
LogP1.56
Rot. Bonds

About bis(prop-1-ene);hydrate

bis(prop-1-ene);hydrate (PubChem CID 21257591) has the molecular formula C6H14O and a molecular weight of 102.18 g/mol. Its IUPAC name is bis(prop-1-ene);hydrate.

Molecular Properties

Compound Namebis(prop-1-ene);hydrate
PubChem CID21257591
Molecular FormulaC6H14O
Molecular Weight102.18 g/mol
Exact Mass102.10
IUPAC Namebis(prop-1-ene);hydrate
SMILESC=CC.C=CC.O
InChIInChI=1S/2C3H6.H2O/c2*1-3-2;/h2*3H,1H2,2H3;1H2
InChIKeyJYEFOAYEANFWTH-UHFFFAOYSA-N
XLogP1.56
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(prop-1-ene);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-1-ene
CID 162178440
ethene;tetrakis(prop-1-ene)
CID 158667737
λ2-plumbane;prop-1-ene
CID 173103273
ethane;tetrakis(prop-1-ene)
CID 90918926
azane;tris(prop-1-ene)
CID 162019717
ethane;bis(prop-1-ene)
CID 91426438
azane;tris(prop-1-ene)
CID 173323353
prop-1-ene;hydrochloride
CID 19097823
dilithium;hydride;prop-1-ene
CID 173133510
ethene;prop-1-ene;decahydrofluoride
CID 172847314
methanamine;prop-1-ene
CID 174317036
methane;prop-1-ene;sulfane
CID 20979358

Frequently Asked Questions

What is the IUPAC name of bis(prop-1-ene);hydrate?
The IUPAC name of bis(prop-1-ene);hydrate (CID 21257591) is bis(prop-1-ene);hydrate.
What is the SMILES notation for bis(prop-1-ene);hydrate?
The canonical SMILES for bis(prop-1-ene);hydrate is C=CC.C=CC.O.
What is the InChIKey of bis(prop-1-ene);hydrate?
The InChIKey is JYEFOAYEANFWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6.H2O/c2*1-3-2;/h2*3H,1H2,2H3;1H2.
What are the key properties of bis(prop-1-ene);hydrate?
bis(prop-1-ene);hydrate has a molecular weight of 102.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-1-ene);hydrate is sourced from PubChem (CID 21257591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).