1-ethenoxybutane;hydrate

C6H14O2 — CID 174447139

IUPAC1-ethenoxybutane;hydrate
SMILESC=COCCCC.O
InChIInChI=1S/C6H12O.H2O/c1-3-5-6-7-4-2;/h4H,2-3,5-6H2,1H3;1H2
InChIKeyNWUYPIRQXHXROU-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.12
Rot. Bonds4

About 1-ethenoxybutane;hydrate

1-ethenoxybutane;hydrate (PubChem CID 174447139) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 1-ethenoxybutane;hydrate.

Molecular Properties

Compound Name1-ethenoxybutane;hydrate
PubChem CID174447139
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name1-ethenoxybutane;hydrate
SMILESC=COCCCC.O
InChIInChI=1S/C6H12O.H2O/c1-3-5-6-7-4-2;/h4H,2-3,5-6H2,1H3;1H2
InChIKeyNWUYPIRQXHXROU-UHFFFAOYSA-N
XLogP1.12
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxytriacontane
CID 14647805
1,4-bis(ethenoxy)butane;butane
CID 158192522
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
1-ethenoxyhexane;hexan-1-amine
CID 88695112
1,9-bis(ethenoxy)nonane
CID 21044784
1,16-bis(ethenoxy)hexadecane
CID 19877850
5-ethenoxy-N,N-dipentylpentan-1-amine
CID 139652992
1-ethenoxy-3-methoxypropane
CID 22058891
1-(2-ethenoxyethoxy)dodecane
CID 59950400
1-ethenoxy-3-propylsulfanylpropane
CID 102248162
1-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]decane
CID 151662960
1-ethenoxyoctadecane;furan-2,5-dione
CID 86676835

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxybutane;hydrate?
The IUPAC name of 1-ethenoxybutane;hydrate (CID 174447139) is 1-ethenoxybutane;hydrate.
What is the SMILES notation for 1-ethenoxybutane;hydrate?
The canonical SMILES for 1-ethenoxybutane;hydrate is C=COCCCC.O.
What is the InChIKey of 1-ethenoxybutane;hydrate?
The InChIKey is NWUYPIRQXHXROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.H2O/c1-3-5-6-7-4-2;/h4H,2-3,5-6H2,1H3;1H2.
What are the key properties of 1-ethenoxybutane;hydrate?
1-ethenoxybutane;hydrate has a molecular weight of 118.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxybutane;hydrate is sourced from PubChem (CID 174447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).