2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol

C15H30O2 — CID 168973971

IUPAC2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol
SMILESCCCC1(COC(C)(O)CC)CCC[C@@H](C)C1
InChIInChI=1S/C15H30O2/c1-5-9-15(10-7-8-13(3)11-15)12-17-14(4,16)6-2/h13,16H,5-12H2,1-4H3/t13-,14?,15?/m1/s1
InChIKeyIPGGJFABZDEXEQ-WLYUNCDWSA-N
MW242.40 g/mol
LogP4.12
Rot. Bonds6

About 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol

2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol (PubChem CID 168973971) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol.

Molecular Properties

Compound Name2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol
PubChem CID168973971
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol
SMILESCCCC1(COC(C)(O)CC)CCC[C@@H](C)C1
InChIInChI=1S/C15H30O2/c1-5-9-15(10-7-8-13(3)11-15)12-17-14(4,16)6-2/h13,16H,5-12H2,1-4H3/t13-,14?,15?/m1/s1
InChIKeyIPGGJFABZDEXEQ-WLYUNCDWSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol?
The IUPAC name of 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol (CID 168973971) is 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol.
What is the SMILES notation for 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol?
The canonical SMILES for 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol is CCCC1(COC(C)(O)CC)CCC[C@@H](C)C1.
What is the InChIKey of 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol?
The InChIKey is IPGGJFABZDEXEQ-WLYUNCDWSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-9-15(10-7-8-13(3)11-15)12-17-14(4,16)6-2/h13,16H,5-12H2,1-4H3/t13-,14?,15?/m1/s1.
What are the key properties of 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol?
2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol has a molecular weight of 242.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-methyl-1-propylcyclohexyl]methoxy]butan-2-ol is sourced from PubChem (CID 168973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).