2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene

C20H30O2 — CID 10828230

IUPAC2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
SMILESCCCCC#Cc1c(OC(C)(C)C)cccc1OC(C)(C)C
InChIInChI=1S/C20H30O2/c1-8-9-10-11-13-16-17(21-19(2,3)4)14-12-15-18(16)22-20(5,6)7/h12,14-15H,8-10H2,1-7H3
InChIKeyTYJDCTDGLZTBNZ-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.58
Rot. Bonds4

About 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene

2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 10828230) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound Name2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
PubChem CID10828230
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
SMILESCCCCC#Cc1c(OC(C)(C)C)cccc1OC(C)(C)C
InChIInChI=1S/C20H30O2/c1-8-9-10-11-13-16-17(21-19(2,3)4)14-12-15-18(16)22-20(5,6)7/h12,14-15H,8-10H2,1-7H3
InChIKeyTYJDCTDGLZTBNZ-UHFFFAOYSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl 2-hex-1-ynyl-3-methoxybenzoate
CID 22319715
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844
1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
CID 135074648
1-chloro-2-(5-chloropent-1-ynyl)-3-methoxybenzene
CID 131187600
2-chloro-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 68785646
1-fluoro-2-hept-2-ynoxybenzene
CID 90710503
1-hex-1-ynylnaphthalene
CID 11769709
tridec-1-ynylbenzene
CID 19991064
1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
CID 139991143
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-hex-1-ynylbenzene
CID 101374896

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene (CID 10828230) is 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene is CCCCC#Cc1c(OC(C)(C)C)cccc1OC(C)(C)C.
What is the InChIKey of 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is TYJDCTDGLZTBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-8-9-10-11-13-16-17(21-19(2,3)4)14-12-15-18(16)22-20(5,6)7/h12,14-15H,8-10H2,1-7H3.
What are the key properties of 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene?
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 302.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 10828230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).