7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate

C16H14O3 — CID 162916594

IUPAC7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate
SMILESCOc1cccc(C#CC#CC=CCOC(C)=O)c1
InChIInChI=1S/C16H14O3/c1-14(17)19-12-7-5-3-4-6-9-15-10-8-11-16(13-15)18-2/h5,7-8,10-11,13H,12H2,1-2H3
InChIKeyOQOMONWCLBPBFV-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.17
Rot. Bonds3

About 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate

7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate (PubChem CID 162916594) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate.

Molecular Properties

Compound Name7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate
PubChem CID162916594
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate
SMILESCOc1cccc(C#CC#CC=CCOC(C)=O)c1
InChIInChI=1S/C16H14O3/c1-14(17)19-12-7-5-3-4-6-9-15-10-8-11-16(13-15)18-2/h5,7-8,10-11,13H,12H2,1-2H3
InChIKeyOQOMONWCLBPBFV-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
N-(2,2-diphenylethyl)-3-(3-methoxyphenyl)prop-2-ynamide
CID 68945753
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
[(2E)-6-(phenylmethoxymethyl)hepta-2,6-dien-4-ynyl] acetate
CID 102434981
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
CID 101092690
3-(3-methoxyphenyl)-1-piperidin-1-ylprop-2-yn-1-one
CID 134965190

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate?
The IUPAC name of 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate (CID 162916594) is 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate.
What is the SMILES notation for 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate?
The canonical SMILES for 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate is COc1cccc(C#CC#CC=CCOC(C)=O)c1.
What is the InChIKey of 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate?
The InChIKey is OQOMONWCLBPBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-14(17)19-12-7-5-3-4-6-9-15-10-8-11-16(13-15)18-2/h5,7-8,10-11,13H,12H2,1-2H3.
What are the key properties of 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate?
7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate has a molecular weight of 254.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)hept-2-en-4,6-diynyl acetate is sourced from PubChem (CID 162916594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).