1-hept-3-ynyl-2,3,4-trimethoxybenzene

C16H22O3 — CID 83934109

IUPAC1-hept-3-ynyl-2,3,4-trimethoxybenzene
SMILESCCCC#CCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H22O3/c1-5-6-7-8-9-10-13-11-12-14(17-2)16(19-4)15(13)18-3/h11-12H,5-6,9-10H2,1-4H3
InChIKeyHSOJXYUWGABSMW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds6

About 1-hept-3-ynyl-2,3,4-trimethoxybenzene

1-hept-3-ynyl-2,3,4-trimethoxybenzene (PubChem CID 83934109) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-hept-3-ynyl-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-hept-3-ynyl-2,3,4-trimethoxybenzene
PubChem CID83934109
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-hept-3-ynyl-2,3,4-trimethoxybenzene
SMILESCCCC#CCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H22O3/c1-5-6-7-8-9-10-13-11-12-14(17-2)16(19-4)15(13)18-3/h11-12H,5-6,9-10H2,1-4H3
InChIKeyHSOJXYUWGABSMW-UHFFFAOYSA-N
XLogP3.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
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

1-hex-3-ynyl-2,3,4-trimethoxybenzene
CID 83934105
3-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 11790895
trimethoxy-[3-(2,3,4-trimethoxyphenyl)propyl]silane
CID 174513383
N-[2-[2-(2,3,4-trimethoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65302821
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
2-[2-(2,3,4-trimethoxyphenyl)ethoxy]ethanamine
CID 65305545
2-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propan-2-amine
CID 64865802
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
CID 142496645
4-fluoro-2-hex-3-ynyl-1-methoxybenzene
CID 83943934
N-[(2,3,4-trimethoxyphenyl)methyl]but-2-yn-1-amine
CID 115866344
1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747

Frequently Asked Questions

What is the IUPAC name of 1-hept-3-ynyl-2,3,4-trimethoxybenzene?
The IUPAC name of 1-hept-3-ynyl-2,3,4-trimethoxybenzene (CID 83934109) is 1-hept-3-ynyl-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-hept-3-ynyl-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-hept-3-ynyl-2,3,4-trimethoxybenzene is CCCC#CCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-hept-3-ynyl-2,3,4-trimethoxybenzene?
The InChIKey is HSOJXYUWGABSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-6-7-8-9-10-13-11-12-14(17-2)16(19-4)15(13)18-3/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 1-hept-3-ynyl-2,3,4-trimethoxybenzene?
1-hept-3-ynyl-2,3,4-trimethoxybenzene has a molecular weight of 262.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-3-ynyl-2,3,4-trimethoxybenzene is sourced from PubChem (CID 83934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).