trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane

C15H26O — CID 15441433

IUPACtrans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane
SMILESCCCCC#C[C@H]1CCCC[C@H]1OCCC
InChIInChI=1S/C15H26O/c1-3-5-6-7-10-14-11-8-9-12-15(14)16-13-4-2/h14-15H,3-6,8-9,11-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJIWOXQLVBKDTJ-LSDHHAIUSA-N
MW222.37 g/mol
LogP4.17
Rot. Bonds5

About trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane

trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane (PubChem CID 15441433) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane
PubChem CID15441433
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Nametrans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane
SMILESCCCCC#C[C@H]1CCCC[C@H]1OCCC
InChIInChI=1S/C15H26O/c1-3-5-6-7-10-14-11-8-9-12-15(14)16-13-4-2/h14-15H,3-6,8-9,11-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJIWOXQLVBKDTJ-LSDHHAIUSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-1,3-dimethylcyclohexane
CID 101096771
2-(1-Heptynyl)-1-oxaspiro(2.5)octane
CID 327313
Cyclohexane, 1-ethynyl-4-methoxy-, trans-
CID 54377208
1-Methoxy-2-methylcyclohexane
CID 12546406
cis1Methoxy 2methyl cyclohexane
CID 11137184
3,3-Dimethylbut-1-ynoxymethylcyclohexane
CID 10943386
Hex-1-ynoxymethylcyclohexane
CID 14970146
cis-2,6-Dimethyl-1-methoxycyclohexane
CID 14979249
Cyclohexyl-ather
CID 59678177
2-Methylcyclohexyl butyl ether
CID 77401032
[Fluoro(propan-2-yloxy)methyl]cyclohexane
CID 19850336
1-Fluoropropan-2-yloxymethylcyclohexane
CID 70474889

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane?
The IUPAC name of trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane (CID 15441433) is trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane.
What is the SMILES notation for trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane?
The canonical SMILES for trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane is CCCCC#C[C@H]1CCCC[C@H]1OCCC.
What is the InChIKey of trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane?
The InChIKey is AJIWOXQLVBKDTJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H26O/c1-3-5-6-7-10-14-11-8-9-12-15(14)16-13-4-2/h14-15H,3-6,8-9,11-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane?
trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane has a molecular weight of 222.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-hex-1-ynyl-2-propoxycyclohexane is sourced from PubChem (CID 15441433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).