carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate

C14H28O8 — CID 175332700

IUPACcarbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O.OCCO
InChIInChI=1S/C11H20O3.C2H6O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2;(H2,2,3,4)
InChIKeyGVWQSBBSOVCDFA-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.34
Rot. Bonds3

About carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate

carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate (PubChem CID 175332700) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Namecarbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
PubChem CID175332700
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Namecarbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O.OCCO
InChIInChI=1S/C11H20O3.C2H6O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2;(H2,2,3,4)
InChIKeyGVWQSBBSOVCDFA-UHFFFAOYSA-N
XLogP2.34
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
carbonic acid;2-methylpropane-1,2-diol;5-methyl-2-propan-2-ylcyclohexan-1-ol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;propane-1,2-diol
CID 175117558
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051

Frequently Asked Questions

What is the IUPAC name of carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate?
The IUPAC name of carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate (CID 175332700) is carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate.
What is the SMILES notation for carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate?
The canonical SMILES for carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate is CC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O.OCCO.
What is the InChIKey of carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate?
The InChIKey is GVWQSBBSOVCDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C2H6O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2;(H2,2,3,4).
What are the key properties of carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate?
carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate has a molecular weight of 324.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 175332700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).