2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane

C21H24O3 — CID 134887369

IUPAC2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane
SMILESC#Cc1ccc(OC)cc1CCC#CCCC1(C(=C)C)OCCO1
InChIInChI=1S/C21H24O3/c1-5-18-11-12-20(22-4)16-19(18)10-8-6-7-9-13-21(17(2)3)23-14-15-24-21/h1,11-12,16H,2,8-10,13-15H2,3-4H3
InChIKeyQHORTSHGMMCNHP-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.71
Rot. Bonds6

About 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane

2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane (PubChem CID 134887369) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane
PubChem CID134887369
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane
SMILESC#Cc1ccc(OC)cc1CCC#CCCC1(C(=C)C)OCCO1
InChIInChI=1S/C21H24O3/c1-5-18-11-12-20(22-4)16-19(18)10-8-6-7-9-13-21(17(2)3)23-14-15-24-21/h1,11-12,16H,2,8-10,13-15H2,3-4H3
InChIKeyQHORTSHGMMCNHP-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane with MolForge

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Related Compounds

Piperonyl Butoxide
CID 5794
5-[(1E)-dodec-1-en-1-yl]-2H-1,3-benzodioxole
CID 9922008
(2-Ethynyl-5-methoxyphenyl)methanol
CID 24975369
1-Ethynyl-4-methoxy-2-methylbenzene
CID 16213796
2-Methoxy-4-propyl-1-prop-2-ynoxybenzene
CID 140299149
1-(2,2-Diethoxyethoxy)-4-(1,1-dimethylpropyl)benzene
CID 3023840
2-Ethynyl-4-methoxy-1-methylbenzene
CID 130496372
2-[2-(6-Methoxynaphthalen-2-yl)ethyl]-2-methyl-1,3-dioxolane
CID 85899139
5-[2-(4-Pentoxyphenyl)ethynyl]-1,3-benzodioxole
CID 145955388
5-[(E)-oct-2-enyl]-1,3-benzodioxole
CID 45934465
5-Dodec-1-enyl-1,3-benzodioxole
CID 69542164
1,3-Dioxolane, 2-(4-methoxyphenyl)-2-methyl-
CID 601628

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane?
The IUPAC name of 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane (CID 134887369) is 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane.
What is the SMILES notation for 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane?
The canonical SMILES for 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane is C#Cc1ccc(OC)cc1CCC#CCCC1(C(=C)C)OCCO1.
What is the InChIKey of 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane?
The InChIKey is QHORTSHGMMCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-5-18-11-12-20(22-4)16-19(18)10-8-6-7-9-13-21(17(2)3)23-14-15-24-21/h1,11-12,16H,2,8-10,13-15H2,3-4H3.
What are the key properties of 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane?
2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane has a molecular weight of 324.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethynyl-5-methoxyphenyl)hex-3-ynyl]-2-prop-1-en-2-yl-1,3-dioxolane is sourced from PubChem (CID 134887369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).