1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene

C22H34O — CID 102036487

IUPAC1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
SMILESC#Cc1cc(C(C)(C)C)c(OCCCCCC)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O/c1-9-11-12-13-14-23-20-18(21(3,4)5)15-17(10-2)16-19(20)22(6,7)8/h2,15-16H,9,11-14H2,1,3-8H3
InChIKeyUCRZCZQOQXXWSE-UHFFFAOYSA-N
MW314.51 g/mol
LogP6.22
Rot. Bonds6

About 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene

1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene (PubChem CID 102036487) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
PubChem CID102036487
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
SMILESC#Cc1cc(C(C)(C)C)c(OCCCCCC)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O/c1-9-11-12-13-14-23-20-18(21(3,4)5)15-17(10-2)16-19(20)22(6,7)8/h2,15-16H,9,11-14H2,1,3-8H3
InChIKeyUCRZCZQOQXXWSE-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.22
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

5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
1-tert-butyl-2-heptoxybenzene
CID 64763672
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
(3-tert-butyl-5-methyl-2-pentoxyphenyl)-chloro-diethylsilane
CID 69041583
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
CID 54849966

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene?
The IUPAC name of 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene (CID 102036487) is 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene.
What is the SMILES notation for 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene?
The canonical SMILES for 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene is C#Cc1cc(C(C)(C)C)c(OCCCCCC)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene?
The InChIKey is UCRZCZQOQXXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O/c1-9-11-12-13-14-23-20-18(21(3,4)5)15-17(10-2)16-19(20)22(6,7)8/h2,15-16H,9,11-14H2,1,3-8H3.
What are the key properties of 1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene?
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene has a molecular weight of 314.51 g/mol, XLogP of 6.22, 6 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-ethynyl-2-hexoxybenzene is sourced from PubChem (CID 102036487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).