4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene

C16H22O2 — CID 83938505

IUPAC4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
SMILESC#CCC(CC)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C16H22O2/c1-5-8-13(7-3)14-9-10-15(18-11-6-2)16(12-14)17-4/h1,9-10,12-13H,6-8,11H2,2-4H3
InChIKeyBFBDEJUQTVSEQA-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.00
Rot. Bonds7

About 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene

4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene (PubChem CID 83938505) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene.

Molecular Properties

Compound Name4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
PubChem CID83938505
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
SMILESC#CCC(CC)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C16H22O2/c1-5-8-13(7-3)14-9-10-15(18-11-6-2)16(12-14)17-4/h1,9-10,12-13H,6-8,11H2,2-4H3
InChIKeyBFBDEJUQTVSEQA-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene 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

4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
CID 83938504
1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
CID 82363015
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094
4-hex-5-en-3-yl-1,2-dipropoxybenzene
CID 83932033
(1R)-1-(3-methoxy-4-pent-4-ynoxyphenyl)ethanamine
CID 113374141
5-(3-methoxy-4-propoxyphenyl)hexan-2-amine
CID 83938489
2-(3-methoxy-4-propoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 84816623
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
2-[2-(3-methoxy-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83938445
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene?
The IUPAC name of 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene (CID 83938505) is 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene.
What is the SMILES notation for 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene?
The canonical SMILES for 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene is C#CCC(CC)c1ccc(OCCC)c(OC)c1.
What is the InChIKey of 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene?
The InChIKey is BFBDEJUQTVSEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-8-13(7-3)14-9-10-15(18-11-6-2)16(12-14)17-4/h1,9-10,12-13H,6-8,11H2,2-4H3.
What are the key properties of 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene?
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene has a molecular weight of 246.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene is sourced from PubChem (CID 83938505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).