2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane

C13H28O2 — CID 168973944

IUPAC2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
SMILESCCC.C[C@@H]1CCCC(C(CO)CO)C1
InChIInChI=1S/C10H20O2.C3H8/c1-8-3-2-4-9(5-8)10(6-11)7-12;1-3-2/h8-12H,2-7H2,1H3;3H2,1-2H3/t8-,9?;/m1./s1
InChIKeyOHTJEHFQLXERBB-URIXSHMWSA-N
MW216.36 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane

2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane (PubChem CID 168973944) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane.

Molecular Properties

Compound Name2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
PubChem CID168973944
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
SMILESCCC.C[C@@H]1CCCC(C(CO)CO)C1
InChIInChI=1S/C10H20O2.C3H8/c1-8-3-2-4-9(5-8)10(6-11)7-12;1-3-2/h8-12H,2-7H2,1H3;3H2,1-2H3/t8-,9?;/m1./s1
InChIKeyOHTJEHFQLXERBB-URIXSHMWSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-hexan-3-yl-3-methylcyclohexane
CID 143887329
2-(3-methylcyclohexyl)-4-(2-methylpropylamino)butan-1-ol
CID 165488090
1-(3-methylcyclohexyl)butane-1,2-diol
CID 103454489
1-[(2S)-2-[(1R,3R)-3-methylcyclohexyl]butyl]aziridine
CID 125464542
1-(1-bromopropyl)-3-methylcyclohexane
CID 79308612
2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011
2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
CID 103449271
2,2-dimethyl-1-(3-methylcyclohexyl)butan-1-ol
CID 115808372
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
CID 143971653
1-methyl-5-pentan-3-ylcyclooctane
CID 161233743

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane?
The IUPAC name of 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane (CID 168973944) is 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane.
What is the SMILES notation for 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane?
The canonical SMILES for 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane is CCC.C[C@@H]1CCCC(C(CO)CO)C1.
What is the InChIKey of 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane?
The InChIKey is OHTJEHFQLXERBB-URIXSHMWSA-N. The full InChI is InChI=1S/C10H20O2.C3H8/c1-8-3-2-4-9(5-8)10(6-11)7-12;1-3-2/h8-12H,2-7H2,1H3;3H2,1-2H3/t8-,9?;/m1./s1.
What are the key properties of 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane?
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane has a molecular weight of 216.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane is sourced from PubChem (CID 168973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).