[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane

C13H22O — CID 11636990

IUPAC[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane
SMILESCC#C[C@H](C)[C@H](OC)C1CCCCC1
InChIInChI=1S/C13H22O/c1-4-8-11(2)13(14-3)12-9-6-5-7-10-12/h11-13H,5-7,9-10H2,1-3H3/t11-,13-/m0/s1
InChIKeySCYNTNVLUNQIOK-AAEUAGOBSA-N
MW194.32 g/mol
LogP3.24
Rot. Bonds3

About [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane

[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane (PubChem CID 11636990) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane.

Molecular Properties

Compound Name[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane
PubChem CID11636990
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane
SMILESCC#C[C@H](C)[C@H](OC)C1CCCCC1
InChIInChI=1S/C13H22O/c1-4-8-11(2)13(14-3)12-9-6-5-7-10-12/h11-13H,5-7,9-10H2,1-3H3/t11-,13-/m0/s1
InChIKeySCYNTNVLUNQIOK-AAEUAGOBSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane?
The IUPAC name of [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane (CID 11636990) is [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane.
What is the SMILES notation for [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane?
The canonical SMILES for [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane is CC#C[C@H](C)[C@H](OC)C1CCCCC1.
What is the InChIKey of [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane?
The InChIKey is SCYNTNVLUNQIOK-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22O/c1-4-8-11(2)13(14-3)12-9-6-5-7-10-12/h11-13H,5-7,9-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane?
[(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane has a molecular weight of 194.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-methoxy-2-methylpent-3-ynyl]cyclohexane is sourced from PubChem (CID 11636990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).