hex-3-en-3-yl hydrogen carbonate

C7H12O3 — CID 87144135

IUPAChex-3-en-3-yl hydrogen carbonate
SMILESCCC=C(CC)OC(=O)O
InChIInChI=1S/C7H12O3/c1-3-5-6(4-2)10-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyIMBXNKXHFYSWMM-UHFFFAOYSA-N
MW144.17 g/mol
LogP2.38
Rot. Bonds3

About hex-3-en-3-yl hydrogen carbonate

hex-3-en-3-yl hydrogen carbonate (PubChem CID 87144135) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is hex-3-en-3-yl hydrogen carbonate.

Molecular Properties

Compound Namehex-3-en-3-yl hydrogen carbonate
PubChem CID87144135
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namehex-3-en-3-yl hydrogen carbonate
SMILESCCC=C(CC)OC(=O)O
InChIInChI=1S/C7H12O3/c1-3-5-6(4-2)10-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyIMBXNKXHFYSWMM-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carboxy hydrogen carbonate;ethanol
CID 175149724
2-methylpent-2-enyl hydrogen carbonate
CID 173361904
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
1-acetyloxybut-1-enyl acetate
CID 18688720
[(E)-pent-2-en-2-yl] acetate
CID 12958660
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
2-hydroxypent-2-enoic acid
CID 20977155
acetylene;ethane;(Z)-3-ethenoxyhex-3-ene
CID 143386947
disodium;carboxy propanoate;hydride
CID 174329569
2-hex-3-en-3-ylpropanedioic acid
CID 150181024
(Z)-1-hydroxy-1-oxopent-2-en-2-olate
CID 54687411
CID 158703292
CID 158703292

Frequently Asked Questions

What is the IUPAC name of hex-3-en-3-yl hydrogen carbonate?
The IUPAC name of hex-3-en-3-yl hydrogen carbonate (CID 87144135) is hex-3-en-3-yl hydrogen carbonate.
What is the SMILES notation for hex-3-en-3-yl hydrogen carbonate?
The canonical SMILES for hex-3-en-3-yl hydrogen carbonate is CCC=C(CC)OC(=O)O.
What is the InChIKey of hex-3-en-3-yl hydrogen carbonate?
The InChIKey is IMBXNKXHFYSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-5-6(4-2)10-7(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of hex-3-en-3-yl hydrogen carbonate?
hex-3-en-3-yl hydrogen carbonate has a molecular weight of 144.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-en-3-yl hydrogen carbonate is sourced from PubChem (CID 87144135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).