1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene

C19H28O — CID 146002768

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
SMILESCCCCCCCC#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H28O/c1-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)20-19(2,3)4/h13-16H,5-10H2,1-4H3
InChIKeyLIGOJMNVHLDVAP-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.58
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene

1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene (PubChem CID 146002768) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
PubChem CID146002768
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
SMILESCCCCCCCC#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H28O/c1-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)20-19(2,3)4/h13-16H,5-10H2,1-4H3
InChIKeyLIGOJMNVHLDVAP-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
CID 169487118
tridec-1-ynylbenzene
CID 19991064
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
ethane;non-1-ynylbenzene
CID 143616673
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
CID 170475377
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene (CID 146002768) is 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene is CCCCCCCC#Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene?
The InChIKey is LIGOJMNVHLDVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)20-19(2,3)4/h13-16H,5-10H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene?
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene has a molecular weight of 272.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene is sourced from PubChem (CID 146002768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).