1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one

C21H26O4 — CID 121271672

IUPAC1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCCCOC1CCCCO1
InChIInChI=1S/C21H26O4/c1-3-10-18-17(11-9-13-20(18)23-2)19(22)12-5-4-7-15-24-21-14-6-8-16-25-21/h3,9,11,13,21H,1,4,6-8,10,14-16H2,2H3
InChIKeyAMOCRMYRNKAEGY-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.93
Rot. Bonds8

About 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one

1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one (PubChem CID 121271672) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one.

Molecular Properties

Compound Name1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
PubChem CID121271672
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCCCOC1CCCCO1
InChIInChI=1S/C21H26O4/c1-3-10-18-17(11-9-13-20(18)23-2)19(22)12-5-4-7-15-24-21-14-6-8-16-25-21/h3,9,11,13,21H,1,4,6-8,10,14-16H2,2H3
InChIKeyAMOCRMYRNKAEGY-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
CID 121279886
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
CID 10914609
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
CID 163526633
CID 163526633
N-[3-(2-methoxyphenyl)prop-2-enyl]-3-(oxan-2-yloxy)propan-1-amine
CID 126823813
[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate
CID 139902641
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
(2S)-2-pent-4-enoxyoxane
CID 58779863
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one?
The IUPAC name of 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one (CID 121271672) is 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one.
What is the SMILES notation for 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one?
The canonical SMILES for 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one is C=CCc1c(OC)cccc1C(=O)C#CCCCOC1CCCCO1.
What is the InChIKey of 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one?
The InChIKey is AMOCRMYRNKAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-3-10-18-17(11-9-13-20(18)23-2)19(22)12-5-4-7-15-24-21-14-6-8-16-25-21/h3,9,11,13,21H,1,4,6-8,10,14-16H2,2H3.
What are the key properties of 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one?
1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one is sourced from PubChem (CID 121271672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).