carbon dioxide;hex-3-ene;hydrate

C7H14O3 — CID 175552917

IUPACcarbon dioxide;hex-3-ene;hydrate
SMILESCCC=CCC.O.O=C=O
InChIInChI=1S/C6H12.CO2.H2O/c1-3-5-6-4-2;2-1-3;/h5-6H,3-4H2,1-2H3;;1H2
InChIKeyOOSKJWPRYURUBQ-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.95
Rot. Bonds2

About carbon dioxide;hex-3-ene;hydrate

carbon dioxide;hex-3-ene;hydrate (PubChem CID 175552917) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is carbon dioxide;hex-3-ene;hydrate.

Molecular Properties

Compound Namecarbon dioxide;hex-3-ene;hydrate
PubChem CID175552917
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namecarbon dioxide;hex-3-ene;hydrate
SMILESCCC=CCC.O.O=C=O
InChIInChI=1S/C6H12.CO2.H2O/c1-3-5-6-4-2;2-1-3;/h5-6H,3-4H2,1-2H3;;1H2
InChIKeyOOSKJWPRYURUBQ-UHFFFAOYSA-N
XLogP0.95
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-3-ene;hydrochloride
CID 159012047
hex-3-ene;sulfane
CID 174453265
(Z)-hex-3-ene;methylazanium
CID 158917607
magnesium;(Z)-hex-3-ene;dibromide
CID 175085917
pentadeca-3,6,9,12-tetraene
CID 123748490
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
acetic acid;(Z)-hex-3-ene
CID 87142970
hept-4-enenitrile
CID 54322660
azane;carbon dioxide;propane
CID 87743073
(Z)-hex-3-ene;propanoic acid
CID 174827236
carbamic acid;(Z)-hex-3-ene
CID 158256779

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;hex-3-ene;hydrate?
The IUPAC name of carbon dioxide;hex-3-ene;hydrate (CID 175552917) is carbon dioxide;hex-3-ene;hydrate.
What is the SMILES notation for carbon dioxide;hex-3-ene;hydrate?
The canonical SMILES for carbon dioxide;hex-3-ene;hydrate is CCC=CCC.O.O=C=O.
What is the InChIKey of carbon dioxide;hex-3-ene;hydrate?
The InChIKey is OOSKJWPRYURUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.CO2.H2O/c1-3-5-6-4-2;2-1-3;/h5-6H,3-4H2,1-2H3;;1H2.
What are the key properties of carbon dioxide;hex-3-ene;hydrate?
carbon dioxide;hex-3-ene;hydrate has a molecular weight of 146.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;hex-3-ene;hydrate is sourced from PubChem (CID 175552917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).