2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene

C16H22O — CID 83941588

IUPAC2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
SMILESC#CCC(CCC)c1ccc(OC)cc1CC
InChIInChI=1S/C16H22O/c1-5-8-14(9-6-2)16-11-10-15(17-4)12-13(16)7-3/h1,10-12,14H,6-9H2,2-4H3
InChIKeyMDGXJWMSFCYRAE-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.16
Rot. Bonds6

About 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene

2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene (PubChem CID 83941588) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene.

Molecular Properties

Compound Name2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
PubChem CID83941588
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene
SMILESC#CCC(CCC)c1ccc(OC)cc1CC
InChIInChI=1S/C16H22O/c1-5-8-14(9-6-2)16-11-10-15(17-4)12-13(16)7-3/h1,10-12,14H,6-9H2,2-4H3
InChIKeyMDGXJWMSFCYRAE-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethyl-4-methoxyphenyl)heptan-1-amine
CID 83941516
1-hept-1-yn-4-yl-3-methoxybenzene
CID 83928957
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226851
2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
CID 106227266
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
CID 81304172
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
butane;ethane;2-ethyl-4-methoxy-1-methylbenzene
CID 178178141
2-(4-methoxyphenyl)pent-4-yn-1-amine
CID 84752978
1,2-difluoro-3-hept-1-yn-4-ylbenzene
CID 83925513

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene?
The IUPAC name of 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene (CID 83941588) is 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene.
What is the SMILES notation for 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene?
The canonical SMILES for 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene is C#CCC(CCC)c1ccc(OC)cc1CC.
What is the InChIKey of 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene?
The InChIKey is MDGXJWMSFCYRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-5-8-14(9-6-2)16-11-10-15(17-4)12-13(16)7-3/h1,10-12,14H,6-9H2,2-4H3.
What are the key properties of 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene?
2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene has a molecular weight of 230.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hept-1-yn-4-yl-4-methoxybenzene is sourced from PubChem (CID 83941588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).