[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene

C15H18O — CID 10420799

IUPAC[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene
SMILESCC#CO[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C15H18O/c1-2-12-16-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyTXSCKBQWSFUOOJ-LSDHHAIUSA-N
MW214.31 g/mol
LogP3.71
Rot. Bonds2

About [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene

[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene (PubChem CID 10420799) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene.

Molecular Properties

Compound Name[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene
PubChem CID10420799
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene
SMILESCC#CO[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C15H18O/c1-2-12-16-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyTXSCKBQWSFUOOJ-LSDHHAIUSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.71
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

alpha-(2-Methylpropyl)benzeneethanol
CID 62661
Methyl phenethyl ether
CID 19089
1-Phenyl-2-pentanol
CID 61202
Isoamyl phenethyl ether
CID 91978
2-Phenylcyclohexanol
CID 15046
Rhubafuran
CID 113514
Benzene, [2-(cyclohexyloxy)ethyl]-
CID 166527
Butyl phenethyl ether
CID 79240
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
2-[(4-Methylphenyl)methyl]oxirane
CID 155603
1,3-Diphenyl-2-propanol
CID 138478
4-Phenylpentan-2-ol
CID 3018736

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene?
The IUPAC name of [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene (CID 10420799) is [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene.
What is the SMILES notation for [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene?
The canonical SMILES for [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene is CC#CO[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene?
The InChIKey is TXSCKBQWSFUOOJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H18O/c1-2-12-16-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene?
[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene has a molecular weight of 214.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene is sourced from PubChem (CID 10420799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).