3-methoxypenta-1,4-diyn-3-ylcyclohexane

C12H16O — CID 12506225

IUPAC3-methoxypenta-1,4-diyn-3-ylcyclohexane
SMILESC#CC(C#C)(OC)C1CCCCC1
InChIInChI=1S/C12H16O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h1-2,11H,6-10H2,3H3
InChIKeyWUGWMJGHTLGBKP-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.22
Rot. Bonds2

About 3-methoxypenta-1,4-diyn-3-ylcyclohexane

3-methoxypenta-1,4-diyn-3-ylcyclohexane (PubChem CID 12506225) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-methoxypenta-1,4-diyn-3-ylcyclohexane.

Molecular Properties

Compound Name3-methoxypenta-1,4-diyn-3-ylcyclohexane
PubChem CID12506225
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-methoxypenta-1,4-diyn-3-ylcyclohexane
SMILESC#CC(C#C)(OC)C1CCCCC1
InChIInChI=1S/C12H16O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h1-2,11H,6-10H2,3H3
InChIKeyWUGWMJGHTLGBKP-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexylbut-3-yn-2-ol
CID 11182706
1-(2-Methoxypropan-2-yl)-4-methylcyclohexane
CID 21719757
Cyclohexane, (1-ethoxy-1-methylethyl)-
CID 175128
1-Ethynyl-1-methoxycycloheptane
CID 165591361
1-Methoxy-1-prop-2-ynylcyclohexane
CID 135084605
1-(1-Methoxy-1-methylethyl)cyclohexane
CID 3016984
1-(2-Methoxy-2-methylpropyl)-4-methylcyclohexane
CID 141523372
[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane
CID 11636990
5-Methoxy-5-methyl-1,3-undecadiyne
CID 12416270
(1-Methoxycyclopropyl)cyclohexane
CID 12564472
[(1S,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane
CID 13766326
4-(Pent-4-ynyl)-1-oxaspiro[2.5]octane
CID 24776160

Frequently Asked Questions

What is the IUPAC name of 3-methoxypenta-1,4-diyn-3-ylcyclohexane?
The IUPAC name of 3-methoxypenta-1,4-diyn-3-ylcyclohexane (CID 12506225) is 3-methoxypenta-1,4-diyn-3-ylcyclohexane.
What is the SMILES notation for 3-methoxypenta-1,4-diyn-3-ylcyclohexane?
The canonical SMILES for 3-methoxypenta-1,4-diyn-3-ylcyclohexane is C#CC(C#C)(OC)C1CCCCC1.
What is the InChIKey of 3-methoxypenta-1,4-diyn-3-ylcyclohexane?
The InChIKey is WUGWMJGHTLGBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h1-2,11H,6-10H2,3H3.
What are the key properties of 3-methoxypenta-1,4-diyn-3-ylcyclohexane?
3-methoxypenta-1,4-diyn-3-ylcyclohexane has a molecular weight of 176.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypenta-1,4-diyn-3-ylcyclohexane is sourced from PubChem (CID 12506225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).