1,1-dimethoxypropyl hydrogen carbonate

C6H12O5 — CID 175172904

IUPAC1,1-dimethoxypropyl hydrogen carbonate
SMILESCCC(OC)(OC)OC(=O)O
InChIInChI=1S/C6H12O5/c1-4-6(9-2,10-3)11-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyYBCJLXLECASECK-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.04
Rot. Bonds4

About 1,1-dimethoxypropyl hydrogen carbonate

1,1-dimethoxypropyl hydrogen carbonate (PubChem CID 175172904) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,1-dimethoxypropyl hydrogen carbonate.

Molecular Properties

Compound Name1,1-dimethoxypropyl hydrogen carbonate
PubChem CID175172904
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name1,1-dimethoxypropyl hydrogen carbonate
SMILESCCC(OC)(OC)OC(=O)O
InChIInChI=1S/C6H12O5/c1-4-6(9-2,10-3)11-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyYBCJLXLECASECK-UHFFFAOYSA-N
XLogP1.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxypropyl but-2-enoate
CID 173408111
bis(2-methylprop-2-enoic acid);1,1,1-trimethoxypropane
CID 88807806
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
2,2,2-trimethoxyethanol;zirconium
CID 87320991
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
2-pentan-3-ylsilylpropan-2-yl hydrogen carbonate
CID 175180591
3-methoxy-3-methylpentanoic acid
CID 105428921
5,5,5-trimethoxypent-1-en-3-one
CID 150427628
tert-butyl hydrogen carbonate;octane
CID 174792423
(2-ethoxy-1-methoxypropan-2-yl) hydrogen carbonate
CID 154385103
bis(3-methylpent-1-en-3-yl) carbonate
CID 174555873

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxypropyl hydrogen carbonate?
The IUPAC name of 1,1-dimethoxypropyl hydrogen carbonate (CID 175172904) is 1,1-dimethoxypropyl hydrogen carbonate.
What is the SMILES notation for 1,1-dimethoxypropyl hydrogen carbonate?
The canonical SMILES for 1,1-dimethoxypropyl hydrogen carbonate is CCC(OC)(OC)OC(=O)O.
What is the InChIKey of 1,1-dimethoxypropyl hydrogen carbonate?
The InChIKey is YBCJLXLECASECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-4-6(9-2,10-3)11-5(7)8/h4H2,1-3H3,(H,7,8).
What are the key properties of 1,1-dimethoxypropyl hydrogen carbonate?
1,1-dimethoxypropyl hydrogen carbonate has a molecular weight of 164.16 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypropyl hydrogen carbonate is sourced from PubChem (CID 175172904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).