6,6-dimethylheptyl hydrogen carbonate

C10H20O3 — CID 129150337

IUPAC6,6-dimethylheptyl hydrogen carbonate
SMILESCC(C)(C)CCCCCOC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,3)7-5-4-6-8-13-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyGZGOEKFNFYORIT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.29
Rot. Bonds5

About 6,6-dimethylheptyl hydrogen carbonate

6,6-dimethylheptyl hydrogen carbonate (PubChem CID 129150337) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6,6-dimethylheptyl hydrogen carbonate.

Molecular Properties

Compound Name6,6-dimethylheptyl hydrogen carbonate
PubChem CID129150337
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name6,6-dimethylheptyl hydrogen carbonate
SMILESCC(C)(C)CCCCCOC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,3)7-5-4-6-8-13-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyGZGOEKFNFYORIT-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463
(7-ethyl-7-methylsilylnonyl) hydrogen carbonate
CID 175182910
decyl 6,6-dimethylheptanoate
CID 141285002

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylheptyl hydrogen carbonate?
The IUPAC name of 6,6-dimethylheptyl hydrogen carbonate (CID 129150337) is 6,6-dimethylheptyl hydrogen carbonate.
What is the SMILES notation for 6,6-dimethylheptyl hydrogen carbonate?
The canonical SMILES for 6,6-dimethylheptyl hydrogen carbonate is CC(C)(C)CCCCCOC(=O)O.
What is the InChIKey of 6,6-dimethylheptyl hydrogen carbonate?
The InChIKey is GZGOEKFNFYORIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-10(2,3)7-5-4-6-8-13-9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 6,6-dimethylheptyl hydrogen carbonate?
6,6-dimethylheptyl hydrogen carbonate has a molecular weight of 188.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylheptyl hydrogen carbonate is sourced from PubChem (CID 129150337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).