1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene

C23H36O — CID 83938676

IUPAC1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene
SMILESCC#CC(C)Cc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O/c1-10-12-17(3)14-18-15-19(22(4,5)6)21(24-13-11-2)20(16-18)23(7,8)9/h15-17H,11,13-14H2,1-9H3
InChIKeyFBOXOEKPYBAIQZ-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.27
Rot. Bonds5

About 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene

1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene (PubChem CID 83938676) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene
PubChem CID83938676
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene
SMILESCC#CC(C)Cc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O/c1-10-12-17(3)14-18-15-19(22(4,5)6)21(24-13-11-2)20(16-18)23(7,8)9/h15-17H,11,13-14H2,1-9H3
InChIKeyFBOXOEKPYBAIQZ-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.27
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

1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
CID 83938595
1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
CID 83938672
1-(2-methylpent-3-ynyl)-4-pentoxybenzene
CID 83932597
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195
3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881540
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
CID 83935637
2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
CID 67327177
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
CID 122418509
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene?
The IUPAC name of 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene (CID 83938676) is 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene?
The canonical SMILES for 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene is CC#CC(C)Cc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene?
The InChIKey is FBOXOEKPYBAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-10-12-17(3)14-18-15-19(22(4,5)6)21(24-13-11-2)20(16-18)23(7,8)9/h15-17H,11,13-14H2,1-9H3.
What are the key properties of 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene?
1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene has a molecular weight of 328.54 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene is sourced from PubChem (CID 83938676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).