[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene

C16H20O2 — CID 102046362

IUPAC[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene
SMILESC#CC(OCC)O[C@@H](CCC=C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-4-7-13-15(14-11-9-8-10-12-14)18-16(5-2)17-6-3/h2,4,8-12,15-16H,1,6-7,13H2,3H3/t15-,16?/m0/s1
InChIKeyGDEHAWWZNSKHTL-VYRBHSGPSA-N
MW244.33 g/mol
LogP3.71
Rot. Bonds8

About [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene

[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene (PubChem CID 102046362) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene.

Molecular Properties

Compound Name[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene
PubChem CID102046362
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene
SMILESC#CC(OCC)O[C@@H](CCC=C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-4-7-13-15(14-11-9-8-10-12-14)18-16(5-2)17-6-3/h2,4,8-12,15-16H,1,6-7,13H2,3H3/t15-,16?/m0/s1
InChIKeyGDEHAWWZNSKHTL-VYRBHSGPSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
1-ethoxy-1-phenyl-N-propylhept-6-en-2-amine
CID 116773842
(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine
CID 11402703
N-tert-butyl-2-methyl-N-(1-phenylhex-5-enoxy)propan-2-amine
CID 101115753
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
1-(1-methoxyhex-5-enyl)-4-phenylbenzene
CID 163855883
[(1S)-1-fluoropent-4-enyl]benzene
CID 69121356
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
2-ethoxy-2-phenylethanethiol
CID 151400804
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
[(2S,3R)-2-phenylhept-6-en-3-yl]benzene
CID 11097015
1-ethoxydecylbenzene
CID 71423896

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene?
The IUPAC name of [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene (CID 102046362) is [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene.
What is the SMILES notation for [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene?
The canonical SMILES for [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene is C#CC(OCC)O[C@@H](CCC=C)c1ccccc1.
What is the InChIKey of [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene?
The InChIKey is GDEHAWWZNSKHTL-VYRBHSGPSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-7-13-15(14-11-9-8-10-12-14)18-16(5-2)17-6-3/h2,4,8-12,15-16H,1,6-7,13H2,3H3/t15-,16?/m0/s1.
What are the key properties of [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene?
[(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene has a molecular weight of 244.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-1-ethoxyprop-2-ynoxy]pent-4-enyl]benzene is sourced from PubChem (CID 102046362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).