3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol

C13H26O3 — CID 12003630

IUPAC3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESCC1CCCC(OCC(O)CO)(C(C)C)C1
InChIInChI=1S/C13H26O3/c1-10(2)13(16-9-12(15)8-14)6-4-5-11(3)7-13/h10-12,14-15H,4-9H2,1-3H3
InChIKeyCJWDEXQXISQPOL-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.96
Rot. Bonds5

About 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol

3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol (PubChem CID 12003630) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol
PubChem CID12003630
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESCC1CCCC(OCC(O)CO)(C(C)C)C1
InChIInChI=1S/C13H26O3/c1-10(2)13(16-9-12(15)8-14)6-4-5-11(3)7-13/h10-12,14-15H,4-9H2,1-3H3
InChIKeyCJWDEXQXISQPOL-UHFFFAOYSA-N
XLogP1.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The IUPAC name of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol (CID 12003630) is 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The canonical SMILES for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol is CC1CCCC(OCC(O)CO)(C(C)C)C1.
What is the InChIKey of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The InChIKey is CJWDEXQXISQPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-10(2)13(16-9-12(15)8-14)6-4-5-11(3)7-13/h10-12,14-15H,4-9H2,1-3H3.
What are the key properties of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol has a molecular weight of 230.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxypropane-1,2-diol is sourced from PubChem (CID 12003630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).