3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene

C14H22O2 — CID 101031944

IUPAC3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene
SMILESC#CCC(COC)(COC)C1C=CCCC1
InChIInChI=1S/C14H22O2/c1-4-10-14(11-15-2,12-16-3)13-8-6-5-7-9-13/h1,6,8,13H,5,7,9-12H2,2-3H3
InChIKeyRIWUKTKOBJKQDE-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.65
Rot. Bonds6

About 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene

3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene (PubChem CID 101031944) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene.

Molecular Properties

Compound Name3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene
PubChem CID101031944
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene
SMILESC#CCC(COC)(COC)C1C=CCCC1
InChIInChI=1S/C14H22O2/c1-4-10-14(11-15-2,12-16-3)13-8-6-5-7-9-13/h1,6,8,13H,5,7,9-12H2,2-3H3
InChIKeyRIWUKTKOBJKQDE-UHFFFAOYSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene?
The IUPAC name of 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene (CID 101031944) is 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene.
What is the SMILES notation for 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene?
The canonical SMILES for 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene is C#CCC(COC)(COC)C1C=CCCC1.
What is the InChIKey of 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene?
The InChIKey is RIWUKTKOBJKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-10-14(11-15-2,12-16-3)13-8-6-5-7-9-13/h1,6,8,13H,5,7,9-12H2,2-3H3.
What are the key properties of 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene?
3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene has a molecular weight of 222.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-2-(methoxymethyl)pent-4-yn-2-yl]cyclohexene is sourced from PubChem (CID 101031944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).