2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol

C14H28O4 — CID 150910528

IUPAC2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESCOC(O)(CO)COC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C14H28O4/c1-11(2)12-5-7-13(3,8-6-12)18-10-14(16,9-15)17-4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyLBWVITWFAIYFHH-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.94
Rot. Bonds6

About 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol

2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol (PubChem CID 150910528) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol.

Molecular Properties

Compound Name2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol
PubChem CID150910528
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESCOC(O)(CO)COC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C14H28O4/c1-11(2)12-5-7-13(3,8-6-12)18-10-14(16,9-15)17-4/h11-12,15-16H,5-10H2,1-4H3
InChIKeyLBWVITWFAIYFHH-UHFFFAOYSA-N
XLogP1.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The IUPAC name of 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol (CID 150910528) is 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol.
What is the SMILES notation for 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The canonical SMILES for 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol is COC(O)(CO)COC1(C)CCC(C(C)C)CC1.
What is the InChIKey of 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
The InChIKey is LBWVITWFAIYFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-11(2)12-5-7-13(3,8-6-12)18-10-14(16,9-15)17-4/h11-12,15-16H,5-10H2,1-4H3.
What are the key properties of 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol?
2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol has a molecular weight of 260.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropane-1,2-diol is sourced from PubChem (CID 150910528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).