2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene

C17H20O — CID 14024881

IUPAC2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene
SMILESC=CCO[C@@H]1CCCC[C@H]1C#Cc1ccccc1
InChIInChI=1S/C17H20O/c1-2-14-18-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-11,14H2/t16-,17+/m0/s1
InChIKeyYUELFJGUCXLFJP-DLBZAZTESA-N
MW240.35 g/mol
LogP3.80
Rot. Bonds3

About 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene

2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene (PubChem CID 14024881) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene.

Molecular Properties

Compound Name2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene
PubChem CID14024881
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene
SMILESC=CCO[C@@H]1CCCC[C@H]1C#Cc1ccccc1
InChIInChI=1S/C17H20O/c1-2-14-18-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-11,14H2/t16-,17+/m0/s1
InChIKeyYUELFJGUCXLFJP-DLBZAZTESA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzene, [2-(cyclohexyloxy)ethyl]-
CID 166527
Benzene, ((cyclohexyloxy)methyl)-
CID 561852
Benzene, [3-(phenylmethoxy)-1-propynyl]-
CID 10911139
Benzene, [3-(cyclohexyloxy)propyl]-
CID 11672979
(e)-6-Styryl-tetrahydropyran
CID 11805491
[(E)-3-(1-cyclohex-2-en-1-yl-2,2,2-trifluoroethoxy)prop-1-enyl]benzene
CID 134971813
[(Z)-3-fluoro-4-methoxy-6-phenylhex-2-enyl]benzene
CID 177392897
(3-Cyclohexyloxy-1-fluoropropyl)benzene
CID 177852982
2-(2-Phenylethynyl)oxane
CID 3303202
[(1S,2R)-2-prop-1-ynoxycyclohexyl]benzene
CID 10420799
2-(1-Phenylethenyl)oxane
CID 10921290
5-Methylidene-2-(2-phenylethynyl)oxocane
CID 11447478

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene?
The IUPAC name of 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene (CID 14024881) is 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene.
What is the SMILES notation for 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene?
The canonical SMILES for 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene is C=CCO[C@@H]1CCCC[C@H]1C#Cc1ccccc1.
What is the InChIKey of 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene?
The InChIKey is YUELFJGUCXLFJP-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20O/c1-2-14-18-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h2-5,8-9,16-17H,1,6-7,10-11,14H2/t16-,17+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene?
2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene has a molecular weight of 240.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-prop-2-enoxycyclohexyl]ethynylbenzene is sourced from PubChem (CID 14024881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).