ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate

C13H26O5 — CID 174452355

IUPACethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O.OCCO
InChIInChI=1S/C11H20O3.C2H6O2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2/t8-,9+,10-;/m1./s1
InChIKeyMEWCSXPGASODDU-YMQJAAJZSA-N
MW262.35 g/mol
LogP2.11
Rot. Bonds3

About ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate

ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate (PubChem CID 174452355) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Nameethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
PubChem CID174452355
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Nameethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O.OCCO
InChIInChI=1S/C11H20O3.C2H6O2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2/t8-,9+,10-;/m1./s1
InChIKeyMEWCSXPGASODDU-YMQJAAJZSA-N
XLogP2.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate with MolForge

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Related Compounds

carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700
[(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
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
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The IUPAC name of ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate (CID 174452355) is ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The canonical SMILES for ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The InChIKey is MEWCSXPGASODDU-YMQJAAJZSA-N. The full InChI is InChI=1S/C11H20O3.C2H6O2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;3-1-2-4/h7-10H,4-6H2,1-3H3,(H,12,13);3-4H,1-2H2/t8-,9+,10-;/m1./s1.
What are the key properties of ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate has a molecular weight of 262.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 174452355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).