1-(2,4-dimethoxyphenyl)pent-3-yn-1-one

C13H14O3 — CID 114964937

IUPAC1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H14O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h7-9H,6H2,1-3H3
InChIKeyGRHDPMPNLFOBQQ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds4

About 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one

1-(2,4-dimethoxyphenyl)pent-3-yn-1-one (PubChem CID 114964937) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
PubChem CID114964937
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C13H14O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h7-9H,6H2,1-3H3
InChIKeyGRHDPMPNLFOBQQ-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(1-aminocyclopentyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 116578600
2,4-dimethoxybenzoate
CID 6947027
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
CID 43118287
1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480623
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
2-anilino-1-(2,4-dimethoxyphenyl)ethanone
CID 94281074

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one (CID 114964937) is 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one is CC#CCC(=O)c1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one?
The InChIKey is GRHDPMPNLFOBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-5-6-12(14)11-8-7-10(15-2)9-13(11)16-3/h7-9H,6H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one?
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)pent-3-yn-1-one is sourced from PubChem (CID 114964937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).