3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol

C14H26O2 — CID 67017428

IUPAC3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol
SMILESCC(OC(C)C(C)O)C1=CCCC(C)(C)C1
InChIInChI=1S/C14H26O2/c1-10(15)11(2)16-12(3)13-7-6-8-14(4,5)9-13/h7,10-12,15H,6,8-9H2,1-5H3
InChIKeyRDFFPKQLOFBMKP-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.30
Rot. Bonds4

About 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol

3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol (PubChem CID 67017428) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol.

Molecular Properties

Compound Name3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol
PubChem CID67017428
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol
SMILESCC(OC(C)C(C)O)C1=CCCC(C)(C)C1
InChIInChI=1S/C14H26O2/c1-10(15)11(2)16-12(3)13-7-6-8-14(4,5)9-13/h7,10-12,15H,6,8-9H2,1-5H3
InChIKeyRDFFPKQLOFBMKP-UHFFFAOYSA-N
XLogP3.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol?
The IUPAC name of 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol (CID 67017428) is 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol.
What is the SMILES notation for 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol?
The canonical SMILES for 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol is CC(OC(C)C(C)O)C1=CCCC(C)(C)C1.
What is the InChIKey of 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol?
The InChIKey is RDFFPKQLOFBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-10(15)11(2)16-12(3)13-7-6-8-14(4,5)9-13/h7,10-12,15H,6,8-9H2,1-5H3.
What are the key properties of 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol?
3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol has a molecular weight of 226.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]butan-2-ol is sourced from PubChem (CID 67017428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).