(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate

C9H12O9 — CID 90004290

IUPAC(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate
SMILESCC1(OC(=O)O)CC(OC(=O)O)CC1OC(=O)O
InChIInChI=1S/C9H12O9/c1-9(18-8(14)15)3-4(16-6(10)11)2-5(9)17-7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyJHLYLPFQNZJARX-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.36
Rot. Bonds3

About (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate

(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate (PubChem CID 90004290) has the molecular formula C9H12O9 and a molecular weight of 264.19 g/mol. Its IUPAC name is (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate
PubChem CID90004290
Molecular FormulaC9H12O9
Molecular Weight264.19 g/mol
Exact Mass264.05
IUPAC Name(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate
SMILESCC1(OC(=O)O)CC(OC(=O)O)CC1OC(=O)O
InChIInChI=1S/C9H12O9/c1-9(18-8(14)15)3-4(16-6(10)11)2-5(9)17-7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyJHLYLPFQNZJARX-UHFFFAOYSA-N
XLogP1.36
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
2-carboxyoxy-1-chlorocyclopropane-1-carboxylic acid
CID 67749586
[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
CID 88644072
(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate
CID 88995819
(1,2-dimethylcyclopropyl) carbonochloridate
CID 57006393
cycloheptyl hydrogen carbonate
CID 23179405
carboxy hydrogen carbonate;1,2-dimethylcyclopropane
CID 88768379
[(1R,6R)-2,2,6-trimethylcyclohexyl] hydrogen carbonate
CID 69113031
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) carbonochloridate
CID 54035365
(2,2,6-trimethylpiperidin-4-yl) prop-2-enoate
CID 144639404
(2,2-difluoro-1-methylcyclopropyl) hydrogen carbonate
CID 67900975

Frequently Asked Questions

What is the IUPAC name of (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate?
The IUPAC name of (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate (CID 90004290) is (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate.
What is the SMILES notation for (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate?
The canonical SMILES for (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate is CC1(OC(=O)O)CC(OC(=O)O)CC1OC(=O)O.
What is the InChIKey of (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate?
The InChIKey is JHLYLPFQNZJARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9/c1-9(18-8(14)15)3-4(16-6(10)11)2-5(9)17-7(12)13/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate?
(2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate has a molecular weight of 264.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dicarboxyoxy-1-methylcyclopentyl) hydrogen carbonate is sourced from PubChem (CID 90004290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).