4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene

C16H20O — CID 134977382

IUPAC4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene
SMILESC=CCCC#CCCc1ccc(OC)cc1C
InChIInChI=1S/C16H20O/c1-4-5-6-7-8-9-10-15-11-12-16(17-3)13-14(15)2/h4,11-13H,1,5-6,9-10H2,2-3H3
InChIKeyBUPQNQUTVUYWFK-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.91
Rot. Bonds5

About 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene

4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene (PubChem CID 134977382) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene
PubChem CID134977382
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene
SMILESC=CCCC#CCCc1ccc(OC)cc1C
InChIInChI=1S/C16H20O/c1-4-5-6-7-8-9-10-15-11-12-16(17-3)13-14(15)2/h4,11-13H,1,5-6,9-10H2,2-3H3
InChIKeyBUPQNQUTVUYWFK-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hex-5-ynyl-4-methoxy-2-methylbenzene
CID 86231947
1-but-3-enyl-2-ethyl-4-methoxybenzene
CID 83941580
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
1-(4-methoxy-2-methylphenyl)hexane-3,4-diol
CID 83936503
carbanide;1-ethyl-4-methoxy-2-methylbenzene;yttrium
CID 161093717
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
1-(2-azidoethyl)-4-methoxy-2-methylbenzene
CID 151451429
1-(3-chloropentyl)-4-methoxy-2-methylbenzene
CID 65316392
O-[(4-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117276532
dichloro-[(4-methoxy-2-methylphenyl)methyl]phosphane
CID 88833819
1-(isocyanomethyl)-4-methoxy-2-methylbenzene
CID 83480247
1-(4-methoxy-2-methylphenyl)-4,4-dimethylpentan-3-ol
CID 65316028

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene?
The IUPAC name of 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene (CID 134977382) is 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene.
What is the SMILES notation for 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene?
The canonical SMILES for 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene is C=CCCC#CCCc1ccc(OC)cc1C.
What is the InChIKey of 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene?
The InChIKey is BUPQNQUTVUYWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-4-5-6-7-8-9-10-15-11-12-16(17-3)13-14(15)2/h4,11-13H,1,5-6,9-10H2,2-3H3.
What are the key properties of 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene?
4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene has a molecular weight of 228.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene is sourced from PubChem (CID 134977382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).