[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate

C20H24O4 — CID 102028860

IUPAC[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate
SMILESCOC(OC)c1ccccc1C(C#CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C20H24O4/c1-15(21)24-19(14-13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)20(22-2)23-3/h7-9,11-12,19-20H,4-6,10H2,1-3H3
InChIKeyNAWFVOIDRHUFPG-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.09
Rot. Bonds5

About [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate

[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate (PubChem CID 102028860) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate
PubChem CID102028860
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate
SMILESCOC(OC)c1ccccc1C(C#CC1=CCCCC1)OC(C)=O
InChIInChI=1S/C20H24O4/c1-15(21)24-19(14-13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)20(22-2)23-3/h7-9,11-12,19-20H,4-6,10H2,1-3H3
InChIKeyNAWFVOIDRHUFPG-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxybut-1-ynyl)cyclohexene
CID 91390074
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
1-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
1-(3,3-diethoxyprop-1-ynyl)cyclohexene
CID 13244494
3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
CID 141303782
[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate
CID 10913863
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
1-(cyclohexen-1-yl)hex-1-yn-3-ol
CID 16724041
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
CID 91031840
2-(dimethoxymethyl)benzenecarbothioic S-acid
CID 21296747

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate?
The IUPAC name of [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate (CID 102028860) is [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate.
What is the SMILES notation for [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate?
The canonical SMILES for [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate is COC(OC)c1ccccc1C(C#CC1=CCCCC1)OC(C)=O.
What is the InChIKey of [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate?
The InChIKey is NAWFVOIDRHUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-15(21)24-19(14-13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)20(22-2)23-3/h7-9,11-12,19-20H,4-6,10H2,1-3H3.
What are the key properties of [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate?
[3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate has a molecular weight of 328.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexen-1-yl)-1-[2-(dimethoxymethyl)phenyl]prop-2-ynyl] acetate is sourced from PubChem (CID 102028860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).