4-oxopentyl hydrogen carbonate

C6H10O4 — CID 59356220

IUPAC4-oxopentyl hydrogen carbonate
SMILESCC(=O)CCCOC(=O)O
InChIInChI=1S/C6H10O4/c1-5(7)3-2-4-10-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyNMLUPXNRZQWSIZ-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.05
Rot. Bonds4

About 4-oxopentyl hydrogen carbonate

4-oxopentyl hydrogen carbonate (PubChem CID 59356220) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 4-oxopentyl hydrogen carbonate.

Molecular Properties

Compound Name4-oxopentyl hydrogen carbonate
PubChem CID59356220
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name4-oxopentyl hydrogen carbonate
SMILESCC(=O)CCCOC(=O)O
InChIInChI=1S/C6H10O4/c1-5(7)3-2-4-10-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyNMLUPXNRZQWSIZ-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
butyl hydrogen carbonate
CID 157271096
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
2-[2-(4-oxopentoxy)ethoxy]acetamide
CID 122436040
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
calcium;butyl hydrogen carbonate;hydride
CID 173385932
triheptacontyl hydrogen carbonate
CID 142754463
disodium;butyl hydrogen carbonate;hydride
CID 174632839
heptaheptacontyl hydrogen carbonate
CID 162768324
5-methoxypentan-2-one acetate
CID 123446374

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl hydrogen carbonate?
The IUPAC name of 4-oxopentyl hydrogen carbonate (CID 59356220) is 4-oxopentyl hydrogen carbonate.
What is the SMILES notation for 4-oxopentyl hydrogen carbonate?
The canonical SMILES for 4-oxopentyl hydrogen carbonate is CC(=O)CCCOC(=O)O.
What is the InChIKey of 4-oxopentyl hydrogen carbonate?
The InChIKey is NMLUPXNRZQWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(7)3-2-4-10-6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 4-oxopentyl hydrogen carbonate?
4-oxopentyl hydrogen carbonate has a molecular weight of 146.14 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl hydrogen carbonate is sourced from PubChem (CID 59356220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).