2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane

C22H30O3 — CID 121279886

IUPAC2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
SMILESC=CCc1c(OC)cccc1C(C)C#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-4-11-20-19(13-10-14-21(20)23-3)18(2)12-6-5-8-16-24-22-15-7-9-17-25-22/h4,10,13-14,18,22H,1,5,7-9,11,15-17H2,2-3H3
InChIKeyLJVQFKBKXCPLCY-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.85
Rot. Bonds8

About 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane

2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane (PubChem CID 121279886) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane.

Molecular Properties

Compound Name2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
PubChem CID121279886
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
SMILESC=CCc1c(OC)cccc1C(C)C#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-4-11-20-19(13-10-14-21(20)23-3)18(2)12-6-5-8-16-24-22-15-7-9-17-25-22/h4,10,13-14,18,22H,1,5,7-9,11,15-17H2,2-3H3
InChIKeyLJVQFKBKXCPLCY-UHFFFAOYSA-N
XLogP4.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
CID 121271672
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 11156084
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
(2S)-2-pent-4-enoxyoxane
CID 58779863
N-[3-(2-methoxyphenyl)prop-2-enyl]-3-(oxan-2-yloxy)propan-1-amine
CID 126823813
CID 70178555
CID 70178555
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-heptadec-13-ynoxyoxane
CID 11099777

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane?
The IUPAC name of 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane (CID 121279886) is 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane.
What is the SMILES notation for 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane?
The canonical SMILES for 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane is C=CCc1c(OC)cccc1C(C)C#CCCCOC1CCCCO1.
What is the InChIKey of 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane?
The InChIKey is LJVQFKBKXCPLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-4-11-20-19(13-10-14-21(20)23-3)18(2)12-6-5-8-16-24-22-15-7-9-17-25-22/h4,10,13-14,18,22H,1,5,7-9,11,15-17H2,2-3H3.
What are the key properties of 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane?
2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane has a molecular weight of 342.48 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane is sourced from PubChem (CID 121279886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).