2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol

C12H22O2 — CID 3016990

IUPAC2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
SMILESCC1=CCC(C(C)(C)OCCO)CC1
InChIInChI=1S/C12H22O2/c1-10-4-6-11(7-5-10)12(2,3)14-9-8-13/h4,11,13H,5-9H2,1-3H3
InChIKeyQKELXXNYILOTAV-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol

2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol (PubChem CID 3016990) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
PubChem CID3016990
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
SMILESCC1=CCC(C(C)(C)OCCO)CC1
InChIInChI=1S/C12H22O2/c1-10-4-6-11(7-5-10)12(2,3)14-9-8-13/h4,11,13H,5-9H2,1-3H3
InChIKeyQKELXXNYILOTAV-UHFFFAOYSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.52
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 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol?
The IUPAC name of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol (CID 3016990) is 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol.
What is the SMILES notation for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol?
The canonical SMILES for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol is CC1=CCC(C(C)(C)OCCO)CC1.
What is the InChIKey of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol?
The InChIKey is QKELXXNYILOTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10-4-6-11(7-5-10)12(2,3)14-9-8-13/h4,11,13H,5-9H2,1-3H3.
What are the key properties of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol?
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol has a molecular weight of 198.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol is sourced from PubChem (CID 3016990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).