3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol

C14H26O3 — CID 122582292

IUPAC3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESC=C(C)C1CCC(C)(C)CC1OCC(O)CO
InChIInChI=1S/C14H26O3/c1-10(2)12-5-6-14(3,4)7-13(12)17-9-11(16)8-15/h11-13,15-16H,1,5-9H2,2-4H3
InChIKeyOFUZQZGEVLOBHL-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.13
Rot. Bonds5

About 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol

3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol (PubChem CID 122582292) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol
PubChem CID122582292
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol
SMILESC=C(C)C1CCC(C)(C)CC1OCC(O)CO
InChIInChI=1S/C14H26O3/c1-10(2)12-5-6-14(3,4)7-13(12)17-9-11(16)8-15/h11-13,15-16H,1,5-9H2,2-4H3
InChIKeyOFUZQZGEVLOBHL-UHFFFAOYSA-N
XLogP2.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol?
The IUPAC name of 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol (CID 122582292) is 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol?
The canonical SMILES for 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol is C=C(C)C1CCC(C)(C)CC1OCC(O)CO.
What is the InChIKey of 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol?
The InChIKey is OFUZQZGEVLOBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-10(2)12-5-6-14(3,4)7-13(12)17-9-11(16)8-15/h11-13,15-16H,1,5-9H2,2-4H3.
What are the key properties of 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol?
3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol has a molecular weight of 242.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)oxypropane-1,2-diol is sourced from PubChem (CID 122582292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).