1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene

C16H22O — CID 83927830

IUPAC1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene
SMILESCCCC#CCCc1cc(C)c(OC)cc1C
InChIInChI=1S/C16H22O/c1-5-6-7-8-9-10-15-11-14(3)16(17-4)12-13(15)2/h11-12H,5-6,9-10H2,1-4H3
InChIKeyIXVCGQMAJLHNOH-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.05
Rot. Bonds4

About 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene

1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene (PubChem CID 83927830) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene
PubChem CID83927830
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene
SMILESCCCC#CCCc1cc(C)c(OC)cc1C
InChIInChI=1S/C16H22O/c1-5-6-7-8-9-10-15-11-14(3)16(17-4)12-13(15)2/h11-12H,5-6,9-10H2,1-4H3
InChIKeyIXVCGQMAJLHNOH-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene 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

1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
1-(4-methoxy-2,5-dimethylphenyl)heptan-4-amine
CID 83927771
1-hept-3-ynyl-2,3,4-trimethoxybenzene
CID 83934109
6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]butanamide
CID 110788062
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-[2-(4-methoxy-2,5-dimethylphenyl)ethylamino]propan-1-ol
CID 112513281
5-(4-methoxy-2,5-dimethylphenyl)-2-methylpentan-2-ol
CID 94686940
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
6-(4-methoxy-2,5-dimethylphenyl)-2-methylhexan-2-ol
CID 98016089

Frequently Asked Questions

What is the IUPAC name of 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene?
The IUPAC name of 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene (CID 83927830) is 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene is CCCC#CCCc1cc(C)c(OC)cc1C.
What is the InChIKey of 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene?
The InChIKey is IXVCGQMAJLHNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-5-6-7-8-9-10-15-11-14(3)16(17-4)12-13(15)2/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene?
1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene has a molecular weight of 230.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene is sourced from PubChem (CID 83927830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).