1-tert-butyl-4-pent-4-ynoxybenzene

C15H20O — CID 19983623

IUPAC1-tert-butyl-4-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-5-6-7-12-16-14-10-8-13(9-11-14)15(2,3)4/h1,8-11H,6-7,12H2,2-4H3
InChIKeyKBHZIMSNZRFKGH-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.78
Rot. Bonds4

About 1-tert-butyl-4-pent-4-ynoxybenzene

1-tert-butyl-4-pent-4-ynoxybenzene (PubChem CID 19983623) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-tert-butyl-4-pent-4-ynoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-4-pent-4-ynoxybenzene
PubChem CID19983623
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-tert-butyl-4-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O/c1-5-6-7-12-16-14-10-8-13(9-11-14)15(2,3)4/h1,8-11H,6-7,12H2,2-4H3
InChIKeyKBHZIMSNZRFKGH-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.78
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-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1-chloro-4-pent-4-ynoxybenzene
CID 15045663
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
4-oct-7-ynoxyphenol
CID 166068897
4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
1-tert-butyl-4-(3-deuteriopropoxy)benzene
CID 177106772

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-pent-4-ynoxybenzene?
The IUPAC name of 1-tert-butyl-4-pent-4-ynoxybenzene (CID 19983623) is 1-tert-butyl-4-pent-4-ynoxybenzene.
What is the SMILES notation for 1-tert-butyl-4-pent-4-ynoxybenzene?
The canonical SMILES for 1-tert-butyl-4-pent-4-ynoxybenzene is C#CCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-pent-4-ynoxybenzene?
The InChIKey is KBHZIMSNZRFKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-5-6-7-12-16-14-10-8-13(9-11-14)15(2,3)4/h1,8-11H,6-7,12H2,2-4H3.
What are the key properties of 1-tert-butyl-4-pent-4-ynoxybenzene?
1-tert-butyl-4-pent-4-ynoxybenzene has a molecular weight of 216.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-pent-4-ynoxybenzene is sourced from PubChem (CID 19983623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).