4-carboxyoxypentan-2-yl hydrogen carbonate

C7H12O6 — CID 87735224

IUPAC4-carboxyoxypentan-2-yl hydrogen carbonate
SMILESCC(CC(C)OC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMDEPTWYXNBLSAX-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.54
Rot. Bonds4

About 4-carboxyoxypentan-2-yl hydrogen carbonate

4-carboxyoxypentan-2-yl hydrogen carbonate (PubChem CID 87735224) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-carboxyoxypentan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name4-carboxyoxypentan-2-yl hydrogen carbonate
PubChem CID87735224
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name4-carboxyoxypentan-2-yl hydrogen carbonate
SMILESCC(CC(C)OC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMDEPTWYXNBLSAX-UHFFFAOYSA-N
XLogP1.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

acetylene;butan-2-yl hydrogen carbonate
CID 87851558
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
CID 87918365
1-hydroxypropan-2-yl hydrogen carbonate;methane;propane-1,2,3-triol;hydrate
CID 160712478
heptadecan-2-yl hydrogen carbonate
CID 87300493
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-carboxyoxypropan-2-yl hydrogen carbonate;perchloric acid
CID 87526850
4-acetyloxy-2-methylpentanoic acid
CID 172684875
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690
2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983

Frequently Asked Questions

What is the IUPAC name of 4-carboxyoxypentan-2-yl hydrogen carbonate?
The IUPAC name of 4-carboxyoxypentan-2-yl hydrogen carbonate (CID 87735224) is 4-carboxyoxypentan-2-yl hydrogen carbonate.
What is the SMILES notation for 4-carboxyoxypentan-2-yl hydrogen carbonate?
The canonical SMILES for 4-carboxyoxypentan-2-yl hydrogen carbonate is CC(CC(C)OC(=O)O)OC(=O)O.
What is the InChIKey of 4-carboxyoxypentan-2-yl hydrogen carbonate?
The InChIKey is MDEPTWYXNBLSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 4-carboxyoxypentan-2-yl hydrogen carbonate?
4-carboxyoxypentan-2-yl hydrogen carbonate has a molecular weight of 192.17 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyoxypentan-2-yl hydrogen carbonate is sourced from PubChem (CID 87735224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).