1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene

C22H34O — CID 83938672

IUPAC1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
SMILESCC#CCCc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O/c1-9-11-12-13-17-15-18(21(3,4)5)20(23-14-10-2)19(16-17)22(6,7)8/h15-16H,10,12-14H2,1-8H3
InChIKeyGZANTYDSHLOIIP-UHFFFAOYSA-N
MW314.51 g/mol
LogP6.03
Rot. Bonds5

About 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene

1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene (PubChem CID 83938672) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
PubChem CID83938672
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
SMILESCC#CCCc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O/c1-9-11-12-13-17-15-18(21(3,4)5)20(23-14-10-2)19(16-17)22(6,7)8/h15-16H,10,12-14H2,1-8H3
InChIKeyGZANTYDSHLOIIP-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene?
The IUPAC name of 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene (CID 83938672) is 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene?
The canonical SMILES for 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene is CC#CCCc1cc(C(C)(C)C)c(OCCC)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene?
The InChIKey is GZANTYDSHLOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O/c1-9-11-12-13-17-15-18(21(3,4)5)20(23-14-10-2)19(16-17)22(6,7)8/h15-16H,10,12-14H2,1-8H3.
What are the key properties of 1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene?
1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene has a molecular weight of 314.51 g/mol, XLogP of 6.03, 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-pent-3-ynyl-2-propoxybenzene is sourced from PubChem (CID 83938672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).