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

C29H60O11 — CID 175117558

IUPACcarbonic 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
SMILESCC(C)(O)CO.CC(O)CO.CC1CCC(C(C)C)C(O)C1.CC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O
InChIInChI=1S/C11H20O3.C10H20O.C4H10O2.C3H8O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;1-7(2)9-5-4-8(3)6-10(9)11;1-4(2,6)3-5;1-3(5)2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);7-11H,4-6H2,1-3H3;5-6H,3H2,1-2H3;3-5H,2H2,1H3;(H2,2,3,4)
InChIKeyZLHAFIPYDGYLJO-UHFFFAOYSA-N
MW584.79 g/mol
LogP4.91
Rot. Bonds5

About 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

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 (PubChem CID 175117558) has the molecular formula C29H60O11 and a molecular weight of 584.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbonic 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
PubChem CID175117558
Molecular FormulaC29H60O11
Molecular Weight584.79 g/mol
Exact Mass584.41
IUPAC Namecarbonic 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
SMILESCC(C)(O)CO.CC(O)CO.CC1CCC(C(C)C)C(O)C1.CC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O
InChIInChI=1S/C11H20O3.C10H20O.C4H10O2.C3H8O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;1-7(2)9-5-4-8(3)6-10(9)11;1-4(2,6)3-5;1-3(5)2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);7-11H,4-6H2,1-3H3;5-6H,3H2,1-2H3;3-5H,2H2,1H3;(H2,2,3,4)
InChIKeyZLHAFIPYDGYLJO-UHFFFAOYSA-N
XLogP4.91
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 54.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
2-hydroxypropanoic acid;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;hydroxide
CID 159704935
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CO.CC(O)CO.CC1CCC(C(C)C)C(O)C1.CC1CCC(C(C)C)C(OC(=O)O)C1.O=C(O)O.
What is the InChIKey of 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?
The InChIKey is ZLHAFIPYDGYLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C10H20O.C4H10O2.C3H8O2.CH2O3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;1-7(2)9-5-4-8(3)6-10(9)11;1-4(2,6)3-5;1-3(5)2-4;2-1(3)4/h7-10H,4-6H2,1-3H3,(H,12,13);7-11H,4-6H2,1-3H3;5-6H,3H2,1-2H3;3-5H,2H2,1H3;(H2,2,3,4).
What are the key properties of 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?
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 has a molecular weight of 584.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175117558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).